tert-butyl N-[(2S)-1-(cyclopenta-1,2,4-trien-1-ylamino)-1-oxopropan-2-yl]carbamate

C13H18N2O3 — CID 177422832

IUPACtert-butyl N-[(2S)-1-(cyclopenta-1,2,4-trien-1-ylamino)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NC1=C=CC=C1
InChIInChI=1S/C13H18N2O3/c1-9(14-12(17)18-13(2,3)4)11(16)15-10-7-5-6-8-10/h5-7,9H,1-4H3,(H,14,17)(H,15,16)/t9-/m0/s1
InChIKeyAGUHCEYDOHGNRF-VIFPVBQESA-N
MW250.30 g/mol
LogP1.62
Rot. Bonds3

About tert-butyl N-[(2S)-1-(cyclopenta-1,2,4-trien-1-ylamino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(cyclopenta-1,2,4-trien-1-ylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 177422832) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(cyclopenta-1,2,4-trien-1-ylamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(cyclopenta-1,2,4-trien-1-ylamino)-1-oxopropan-2-yl]carbamate
PubChem CID177422832
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nametert-butyl N-[(2S)-1-(cyclopenta-1,2,4-trien-1-ylamino)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NC1=C=CC=C1
InChIInChI=1S/C13H18N2O3/c1-9(14-12(17)18-13(2,3)4)11(16)15-10-7-5-6-8-10/h5-7,9H,1-4H3,(H,14,17)(H,15,16)/t9-/m0/s1
InChIKeyAGUHCEYDOHGNRF-VIFPVBQESA-N
XLogP1.62
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2R)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440788
tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440786
tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
CID 163359763
tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 101469112
tert-butyl N-[1-(tert-butylamino)-1-oxopropan-2-yl]carbamate
CID 47152929
tert-butyl N-[1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 71505185
tert-butyl N-(4,4-dimethyl-3-oxopentan-2-yl)carbamate
CID 72641150
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
3,5-bis[[(2S)-2-[[3,5-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoyl]amino]propanoyl]amino]benzoic acid
CID 102088002
tert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate
CID 51938329
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 6992568

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(cyclopenta-1,2,4-trien-1-ylamino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(cyclopenta-1,2,4-trien-1-ylamino)-1-oxopropan-2-yl]carbamate (CID 177422832) is tert-butyl N-[(2S)-1-(cyclopenta-1,2,4-trien-1-ylamino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(cyclopenta-1,2,4-trien-1-ylamino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(cyclopenta-1,2,4-trien-1-ylamino)-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1=C=CC=C1.
What is the InChIKey of tert-butyl N-[(2S)-1-(cyclopenta-1,2,4-trien-1-ylamino)-1-oxopropan-2-yl]carbamate?
The InChIKey is AGUHCEYDOHGNRF-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(14-12(17)18-13(2,3)4)11(16)15-10-7-5-6-8-10/h5-7,9H,1-4H3,(H,14,17)(H,15,16)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(cyclopenta-1,2,4-trien-1-ylamino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(cyclopenta-1,2,4-trien-1-ylamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 250.30 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(cyclopenta-1,2,4-trien-1-ylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 177422832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).