tert-butyl N-[(1S)-2-(1-methylpyrrol-2-yl)-2-oxo-1-phenylethyl]carbamate

C18H22N2O3 — CID 134948849

IUPACtert-butyl N-[(1S)-2-(1-methylpyrrol-2-yl)-2-oxo-1-phenylethyl]carbamate
SMILESCn1cccc1C(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H22N2O3/c1-18(2,3)23-17(22)19-15(13-9-6-5-7-10-13)16(21)14-11-8-12-20(14)4/h5-12,15H,1-4H3,(H,19,22)/t15-/m0/s1
InChIKeyMBZGKKSLYMYLAN-HNNXBMFYSA-N
MW314.39 g/mol
LogP3.47
Rot. Bonds4

About tert-butyl N-[(1S)-2-(1-methylpyrrol-2-yl)-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1S)-2-(1-methylpyrrol-2-yl)-2-oxo-1-phenylethyl]carbamate (PubChem CID 134948849) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-(1-methylpyrrol-2-yl)-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-(1-methylpyrrol-2-yl)-2-oxo-1-phenylethyl]carbamate
PubChem CID134948849
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Nametert-butyl N-[(1S)-2-(1-methylpyrrol-2-yl)-2-oxo-1-phenylethyl]carbamate
SMILESCn1cccc1C(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H22N2O3/c1-18(2,3)23-17(22)19-15(13-9-6-5-7-10-13)16(21)14-11-8-12-20(14)4/h5-12,15H,1-4H3,(H,19,22)/t15-/m0/s1
InChIKeyMBZGKKSLYMYLAN-HNNXBMFYSA-N
XLogP3.47
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1S)-2-(1-methylpyrrol-2-yl)-2-oxo-1-phenylethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
tert-butyl N-(3,3-dimethyl-2-oxo-1-phenylbutyl)carbamate
CID 15864552
tert-butyl N-(2-hydrazinyl-2-oxo-1-phenylethyl)carbamate
CID 546260
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
tert-butyl N-[(1S)-3-hydroxy-2-oxo-1-phenylpropyl]carbamate
CID 91260238
tert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate
CID 87741813
tert-butyl N-[2-(methoxyamino)-2-oxo-1-phenylethyl]carbamate
CID 110611851
methyl (Z,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-phenylpent-2-enoate
CID 134832978
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylphenyl)acetate
CID 46184727
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[(1S)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 101461135
tert-butyl N-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]carbamate
CID 110406811

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-(1-methylpyrrol-2-yl)-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-(1-methylpyrrol-2-yl)-2-oxo-1-phenylethyl]carbamate (CID 134948849) is tert-butyl N-[(1S)-2-(1-methylpyrrol-2-yl)-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-(1-methylpyrrol-2-yl)-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-(1-methylpyrrol-2-yl)-2-oxo-1-phenylethyl]carbamate is Cn1cccc1C(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-2-(1-methylpyrrol-2-yl)-2-oxo-1-phenylethyl]carbamate?
The InChIKey is MBZGKKSLYMYLAN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-18(2,3)23-17(22)19-15(13-9-6-5-7-10-13)16(21)14-11-8-12-20(14)4/h5-12,15H,1-4H3,(H,19,22)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-(1-methylpyrrol-2-yl)-2-oxo-1-phenylethyl]carbamate?
tert-butyl N-[(1S)-2-(1-methylpyrrol-2-yl)-2-oxo-1-phenylethyl]carbamate has a molecular weight of 314.39 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-(1-methylpyrrol-2-yl)-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 134948849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).