ditert-butyl (2S)-2-[[[(3S,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylate

C36H47N5O12 — CID 154695975

IUPACditert-butyl (2S)-2-[[[(3S,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](N(C[C@@H]2CN(C(=O)OC(C)(C)C)CCN2C(=O)OC(C)(C)C)C(=O)Oc2ccc([N+](=O)[O-])cc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C36H47N5O12/c1-35(2,3)52-31(43)37-17-18-38(34(46)53-36(4,5)6)27(20-37)22-39(33(45)51-28-15-13-25(14-16-28)41(47)48)26-19-29(30(42)49-7)40(21-26)32(44)50-23-24-11-9-8-10-12-24/h8-16,26-27,29H,17-23H2,1-7H3/t26-,27-,29+/m0/s1
InChIKeyMDDQZGVPEGIMCB-HPUNYJORSA-N
MW741.80 g/mol
LogP5.20
Rot. Bonds8

About ditert-butyl (2S)-2-[[[(3S,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylate

ditert-butyl (2S)-2-[[[(3S,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylate (PubChem CID 154695975) has the molecular formula C36H47N5O12 and a molecular weight of 741.80 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[[(3S,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[[(3S,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylate
PubChem CID154695975
Molecular FormulaC36H47N5O12
Molecular Weight741.80 g/mol
Exact Mass741.32
IUPAC Nameditert-butyl (2S)-2-[[[(3S,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](N(C[C@@H]2CN(C(=O)OC(C)(C)C)CCN2C(=O)OC(C)(C)C)C(=O)Oc2ccc([N+](=O)[O-])cc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C36H47N5O12/c1-35(2,3)52-31(43)37-17-18-38(34(46)53-36(4,5)6)27(20-37)22-39(33(45)51-28-15-13-25(14-16-28)41(47)48)26-19-29(30(42)49-7)40(21-26)32(44)50-23-24-11-9-8-10-12-24/h8-16,26-27,29H,17-23H2,1-7H3/t26-,27-,29+/m0/s1
InChIKeyMDDQZGVPEGIMCB-HPUNYJORSA-N
XLogP5.20
TPSA187.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.80
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 2-[[(4-nitrophenoxy)carbonyl-[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]methyl]piperazine-1,4-dicarboxylate
CID 154695969
(2S)-2-[[[(3R,5S)-5-methoxycarbonyl-1-propan-2-ylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylic acid
CID 175088994
ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate
CID 154695968
3-[[[(3R,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 175081886
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
1-O-benzyl 4-O-tert-butyl 2-[methoxy(methyl)carbamoyl]piperazine-1,4-dicarboxylate
CID 18342923
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57024778
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate
CID 70281069
1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate
CID 21059984
2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylate
CID 170539644
1-O-benzyl 4-O-tert-butyl 2-(bromomethyl)-1,4-diazepane-1,4-dicarboxylate
CID 146629134

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[[(3S,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl (2S)-2-[[[(3S,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylate (CID 154695975) is ditert-butyl (2S)-2-[[[(3S,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S)-2-[[[(3S,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl (2S)-2-[[[(3S,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylate is COC(=O)[C@H]1C[C@H](N(C[C@@H]2CN(C(=O)OC(C)(C)C)CCN2C(=O)OC(C)(C)C)C(=O)Oc2ccc([N+](=O)[O-])cc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of ditert-butyl (2S)-2-[[[(3S,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylate?
The InChIKey is MDDQZGVPEGIMCB-HPUNYJORSA-N. The full InChI is InChI=1S/C36H47N5O12/c1-35(2,3)52-31(43)37-17-18-38(34(46)53-36(4,5)6)27(20-37)22-39(33(45)51-28-15-13-25(14-16-28)41(47)48)26-19-29(30(42)49-7)40(21-26)32(44)50-23-24-11-9-8-10-12-24/h8-16,26-27,29H,17-23H2,1-7H3/t26-,27-,29+/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[[(3S,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylate?
ditert-butyl (2S)-2-[[[(3S,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylate has a molecular weight of 741.80 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[[(3S,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 154695975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).