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

C29H44N4O8 — CID 154695968

IUPACditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2C(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C29H44N4O8/c1-28(2,3)40-25(35)31-13-14-32(27(37)41-29(4,5)6)22(18-31)16-30-21-15-23(24(34)38-7)33(17-21)26(36)39-19-20-11-9-8-10-12-20/h8-12,21-23,30H,13-19H2,1-7H3/t21-,22-,23-/m0/s1
InChIKeyGGODNSVUQVDUCF-VABKMULXSA-N
MW576.69 g/mol
LogP3.39
Rot. Bonds6

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

ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate (PubChem CID 154695968) has the molecular formula C29H44N4O8 and a molecular weight of 576.69 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate
PubChem CID154695968
Molecular FormulaC29H44N4O8
Molecular Weight576.69 g/mol
Exact Mass576.32
IUPAC Nameditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2C(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C29H44N4O8/c1-28(2,3)40-25(35)31-13-14-32(27(37)41-29(4,5)6)22(18-31)16-30-21-15-23(24(34)38-7)33(17-21)26(36)39-19-20-11-9-8-10-12-20/h8-12,21-23,30H,13-19H2,1-7H3/t21-,22-,23-/m0/s1
InChIKeyGGODNSVUQVDUCF-VABKMULXSA-N
XLogP3.39
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.69
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
ditert-butyl (2S)-2-[[[(3S,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylate
CID 154695975
1-O-benzyl 4-O-tert-butyl 2-[methoxy(methyl)carbamoyl]piperazine-1,4-dicarboxylate
CID 18342923
1-O-benzyl 4-O-tert-butyl 2-(bromomethyl)-1,4-diazepane-1,4-dicarboxylate
CID 146629134
1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate
CID 21059984
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 58303419
4-O-benzyl 1-O-tert-butyl 2-(difluoromethoxymethyl)piperazine-1,4-dicarboxylate
CID 166644193
4-O-benzyl 1-O-tert-butyl 2-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1,4-dicarboxylate
CID 155767233
1-O-tert-butyl 2-O-prop-2-enyl (2S,4R)-4-(phenylmethoxyamino)pyrrolidine-1,2-dicarboxylate
CID 58530036
1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane
CID 143708542

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate (CID 154695968) is ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate is COC(=O)[C@@H]1C[C@H](NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2C(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1.
What is the InChIKey of ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate?
The InChIKey is GGODNSVUQVDUCF-VABKMULXSA-N. The full InChI is InChI=1S/C29H44N4O8/c1-28(2,3)40-25(35)31-13-14-32(27(37)41-29(4,5)6)22(18-31)16-30-21-15-23(24(34)38-7)33(17-21)26(36)39-19-20-11-9-8-10-12-20/h8-12,21-23,30H,13-19H2,1-7H3/t21-,22-,23-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate?
ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate has a molecular weight of 576.69 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 154695968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).