tert-butyl N-[(2S)-4-[ethyl(pyrrolidin-1-yl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate

C21H33N3O3 — CID 69429344

IUPACtert-butyl N-[(2S)-4-[ethyl(pyrrolidin-1-yl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESCCN(C(=O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)N1CCCC1
InChIInChI=1S/C21H33N3O3/c1-5-24(23-13-9-10-14-23)19(25)16-18(15-17-11-7-6-8-12-17)22-20(26)27-21(2,3)4/h6-8,11-12,18H,5,9-10,13-16H2,1-4H3,(H,22,26)/t18-/m0/s1
InChIKeyCEMJEMNUOFEWRI-SFHVURJKSA-N
MW375.51 g/mol
LogP3.37
Rot. Bonds7

About tert-butyl N-[(2S)-4-[ethyl(pyrrolidin-1-yl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S)-4-[ethyl(pyrrolidin-1-yl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 69429344) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[ethyl(pyrrolidin-1-yl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-[ethyl(pyrrolidin-1-yl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID69429344
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Nametert-butyl N-[(2S)-4-[ethyl(pyrrolidin-1-yl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESCCN(C(=O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)N1CCCC1
InChIInChI=1S/C21H33N3O3/c1-5-24(23-13-9-10-14-23)19(25)16-18(15-17-11-7-6-8-12-17)22-20(26)27-21(2,3)4/h6-8,11-12,18H,5,9-10,13-16H2,1-4H3,(H,22,26)/t18-/m0/s1
InChIKeyCEMJEMNUOFEWRI-SFHVURJKSA-N
XLogP3.37
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3R)-1-[ethyl(pyrrolidin-1-yl)amino]-4-methyl-1-oxopentan-3-yl]carbamate
CID 69432150
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CID 162715602
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamate
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tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 10015626
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-(4-oxo-1-phenylbutan-2-yl)carbamate
CID 14804348
tert-butyl N-[(2S)-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepropan-2-yl]carbamate
CID 14082895
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate
CID 11077758
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[ethyl(pyrrolidin-1-yl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-[ethyl(pyrrolidin-1-yl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate (CID 69429344) is tert-butyl N-[(2S)-4-[ethyl(pyrrolidin-1-yl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-[ethyl(pyrrolidin-1-yl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-[ethyl(pyrrolidin-1-yl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate is CCN(C(=O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)N1CCCC1.
What is the InChIKey of tert-butyl N-[(2S)-4-[ethyl(pyrrolidin-1-yl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is CEMJEMNUOFEWRI-SFHVURJKSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-5-24(23-13-9-10-14-23)19(25)16-18(15-17-11-7-6-8-12-17)22-20(26)27-21(2,3)4/h6-8,11-12,18H,5,9-10,13-16H2,1-4H3,(H,22,26)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-[ethyl(pyrrolidin-1-yl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-[ethyl(pyrrolidin-1-yl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 375.51 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-[ethyl(pyrrolidin-1-yl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 69429344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).