tert-butyl (3R,4S)-3-benzoyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate

C21H30N2O6 — CID 177169061

IUPACtert-butyl (3R,4S)-3-benzoyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H30N2O6/c1-20(2,3)28-18(25)22-15-12-23(19(26)29-21(4,5)6)13-16(15)27-17(24)14-10-8-7-9-11-14/h7-11,15-16H,12-13H2,1-6H3,(H,22,25)/t15-,16+/m0/s1
InChIKeySBHRYPPXYYKXKV-JKSUJKDBSA-N
MW406.48 g/mol
LogP3.36
Rot. Bonds3

About tert-butyl (3R,4S)-3-benzoyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-benzoyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (PubChem CID 177169061) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-benzoyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-benzoyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
PubChem CID177169061
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Nametert-butyl (3R,4S)-3-benzoyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H30N2O6/c1-20(2,3)28-18(25)22-15-12-23(19(26)29-21(4,5)6)13-16(15)27-17(24)14-10-8-7-9-11-14/h7-11,15-16H,12-13H2,1-6H3,(H,22,25)/t15-,16+/m0/s1
InChIKeySBHRYPPXYYKXKV-JKSUJKDBSA-N
XLogP3.36
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl] benzoate
CID 123503657
tert-butyl (3S,4S)-3-[(4-methoxyphenyl)carbamoylamino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate
CID 142726378
tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate
CID 129278133
tert-butyl 3-methoxy-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 70982900
3-benzoyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 67500512
2-[2,6-dihydroxy-4-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
CID 67791680
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
tert-butyl (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 130735515
tert-butyl (3S,4R)-3-methoxy-4-[(3-methoxybenzoyl)amino]pyrrolidine-1-carboxylate
CID 97071931
tert-butyl 3-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxypyrrolidine-1-carboxylate
CID 136575996
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-benzoyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-benzoyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (CID 177169061) is tert-butyl (3R,4S)-3-benzoyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-benzoyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-benzoyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of tert-butyl (3R,4S)-3-benzoyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The InChIKey is SBHRYPPXYYKXKV-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-20(2,3)28-18(25)22-15-12-23(19(26)29-21(4,5)6)13-16(15)27-17(24)14-10-8-7-9-11-14/h7-11,15-16H,12-13H2,1-6H3,(H,22,25)/t15-,16+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-benzoyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-benzoyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-benzoyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177169061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).