tert-butyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate

C26H40N2O3 — CID 140858835

IUPACtert-butyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](N)[C@H](c2ccccc2)N1C(=O)C1CCCCC1
InChIInChI=1S/C26H40N2O3/c1-25(2,3)19-20(27)21(17-13-9-7-10-14-17)28(22(19)24(30)31-26(4,5)6)23(29)18-15-11-8-12-16-18/h7,9-10,13-14,18-22H,8,11-12,15-16,27H2,1-6H3/t19-,20-,21-,22-/m0/s1
InChIKeyNAQZSAVFZJDRLT-CMOCDZPBSA-N
MW428.62 g/mol
LogP4.85
Rot. Bonds3

About tert-butyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate

tert-butyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate (PubChem CID 140858835) has the molecular formula C26H40N2O3 and a molecular weight of 428.62 g/mol. Its IUPAC name is tert-butyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate
PubChem CID140858835
Molecular FormulaC26H40N2O3
Molecular Weight428.62 g/mol
Exact Mass428.30
IUPAC Nametert-butyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](N)[C@H](c2ccccc2)N1C(=O)C1CCCCC1
InChIInChI=1S/C26H40N2O3/c1-25(2,3)19-20(27)21(17-13-9-7-10-14-17)28(22(19)24(30)31-26(4,5)6)23(29)18-15-11-8-12-16-18/h7,9-10,13-14,18-22H,8,11-12,15-16,27H2,1-6H3/t19-,20-,21-,22-/m0/s1
InChIKeyNAQZSAVFZJDRLT-CMOCDZPBSA-N
XLogP4.85
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,3R,4R,5R)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate
CID 140858574
tert-butyl (2S,3R,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 140858557
ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-hydroxy-5-phenylpyrrolidine-2-carboxylate
CID 154016159
ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 154016075
5-(cyclohexanecarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-5-azaspiro[2.4]heptane-7-carboxylic acid
CID 154016069
tert-butyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate
CID 140859312
ethyl (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylate
CID 140858241
3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-phenylpyrrolidine-2-carboxylic acid
CID 154015799
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(1-methoxycyclohexyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858134
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3,5-dimethoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140857969
3-tert-butyl-4-[(5-chloro-2-pyridinyl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 154015844
3-tert-butyl-4-[(3-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 154015850

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate (CID 140858835) is tert-butyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](N)[C@H](c2ccccc2)N1C(=O)C1CCCCC1.
What is the InChIKey of tert-butyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is NAQZSAVFZJDRLT-CMOCDZPBSA-N. The full InChI is InChI=1S/C26H40N2O3/c1-25(2,3)19-20(27)21(17-13-9-7-10-14-17)28(22(19)24(30)31-26(4,5)6)23(29)18-15-11-8-12-16-18/h7,9-10,13-14,18-22H,8,11-12,15-16,27H2,1-6H3/t19-,20-,21-,22-/m0/s1.
What are the key properties of tert-butyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate?
tert-butyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 428.62 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 140858835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).