tert-butyl N-[(3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-5-phenylpentan-3-yl]carbamate

C21H29N3O3 — CID 91330375

IUPACtert-butyl N-[(3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-5-phenylpentan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)CC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C21H29N3O3/c1-21(2,3)27-20(26)23-17(12-11-16-8-5-4-6-9-16)14-19(25)24-13-7-10-18(24)15-22/h4-6,8-9,17-18H,7,10-14H2,1-3H3,(H,23,26)/t17-,18-/m0/s1
InChIKeyDEUSUMUPTBVOFN-ROUUACIJSA-N
MW371.48 g/mol
LogP3.42
Rot. Bonds6

About tert-butyl N-[(3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-5-phenylpentan-3-yl]carbamate

tert-butyl N-[(3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-5-phenylpentan-3-yl]carbamate (PubChem CID 91330375) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-5-phenylpentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-5-phenylpentan-3-yl]carbamate
PubChem CID91330375
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Nametert-butyl N-[(3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-5-phenylpentan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)CC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C21H29N3O3/c1-21(2,3)27-20(26)23-17(12-11-16-8-5-4-6-9-16)14-19(25)24-13-7-10-18(24)15-22/h4-6,8-9,17-18H,7,10-14H2,1-3H3,(H,23,26)/t17-,18-/m0/s1
InChIKeyDEUSUMUPTBVOFN-ROUUACIJSA-N
XLogP3.42
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-ethyl-1-oxohexan-3-yl]carbamate
CID 91806899
tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,4-dioxobutan-2-yl]carbamate
CID 68688349
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5-dioxopentan-2-yl]carbamate
CID 91150453
tert-butyl N-[1-(furan-2-yl)-1-oxo-5-phenylpentan-3-yl]carbamate
CID 11024352
tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate
CID 102586940
2-amino-N-[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]-3-phenylpropanamide;1-[(3R)-3-[(2-amino-3-phenylpropanoyl)amino]-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidine-2-carboxamide;tert-butyl N-[1-[[(2R)-4-(2-carbamoylpyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[1-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid;1-methylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid);hydrochloride
CID 157351008
tert-butyl N-[(3S)-1-(1,5-diphenylpentan-3-ylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-3-yl]carbamate
CID 130376694
1-[2-[methyl(2-phenylethyl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 22563410
tert-butyl N-[(2S)-1-[6-hydroxy-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]-1,4-diazepan-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 139822148
tert-butyl N-[1-[2-(hydroxymethyl)phenyl]-5-phenylpentan-3-yl]carbamate
CID 140983151
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 11441664

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-5-phenylpentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-5-phenylpentan-3-yl]carbamate (CID 91330375) is tert-butyl N-[(3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-5-phenylpentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-5-phenylpentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-5-phenylpentan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)CC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of tert-butyl N-[(3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-5-phenylpentan-3-yl]carbamate?
The InChIKey is DEUSUMUPTBVOFN-ROUUACIJSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-21(2,3)27-20(26)23-17(12-11-16-8-5-4-6-9-16)14-19(25)24-13-7-10-18(24)15-22/h4-6,8-9,17-18H,7,10-14H2,1-3H3,(H,23,26)/t17-,18-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-5-phenylpentan-3-yl]carbamate?
tert-butyl N-[(3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-5-phenylpentan-3-yl]carbamate has a molecular weight of 371.48 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-5-phenylpentan-3-yl]carbamate is sourced from PubChem (CID 91330375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).