tert-butyl N-[(2S)-1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl]carbamate

C14H22N2O3 — CID 126738051

IUPACtert-butyl N-[(2S)-1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1=CCCC=C1)C(N)=O
InChIInChI=1S/C14H22N2O3/c1-14(2,3)19-13(18)16-11(12(15)17)9-10-7-5-4-6-8-10/h5,7-8,11H,4,6,9H2,1-3H3,(H2,15,17)(H,16,18)/t11-/m0/s1
InChIKeyLGUWGLSQUYTJLX-NSHDSACASA-N
MW266.34 g/mol
LogP2.03
Rot. Bonds4

About tert-butyl N-[(2S)-1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl]carbamate (PubChem CID 126738051) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl]carbamate
PubChem CID126738051
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Nametert-butyl N-[(2S)-1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1=CCCC=C1)C(N)=O
InChIInChI=1S/C14H22N2O3/c1-14(2,3)19-13(18)16-11(12(15)17)9-10-7-5-4-6-8-10/h5,7-8,11H,4,6,9H2,1-3H3,(H2,15,17)(H,16,18)/t11-/m0/s1
InChIKeyLGUWGLSQUYTJLX-NSHDSACASA-N
XLogP2.03
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(2S)-1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl (2S)-2-carbamoyl-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134352744
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CID 142387415
tert-butyl N-(2-amino-1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate
CID 20556986
tert-butyl N-[1-(methylamino)-1-oxopent-4-en-2-yl]carbamate
CID 23548897
(6S,8Z,10Z,12S)-12-acetyl-8-ethenyl-10-ethylidene-3-methyl-6-(methylamino)-1,4-diazacyclododec-8-ene-2,5-dione
CID 53889198
tert-butyl N-[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate
CID 59280400
tert-butyl N-[(2S,4E,6E)-6-amino-1-(dimethylamino)-1-oxonona-4,6,8-trien-2-yl]carbamate
CID 59724970
tert-butyl N-[(1R)-1-cyclohexa-1,5-dien-1-yl-2-oxo-2-pyrrolidin-1-ylethyl]carbamate
CID 68030228
tert-butyl N-[(7S)-6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl]carbamate
CID 68311222
tert-butyl N-[4-methyl-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate
CID 72245215
tert-butyl N-(6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl)carbamate
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Tert-butyl[1-(aminocarbonyl)but-3-en-1-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl]carbamate (CID 126738051) is tert-butyl N-[(2S)-1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1=CCCC=C1)C(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl]carbamate?
The InChIKey is LGUWGLSQUYTJLX-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N2O3/c1-14(2,3)19-13(18)16-11(12(15)17)9-10-7-5-4-6-8-10/h5,7-8,11H,4,6,9H2,1-3H3,(H2,15,17)(H,16,18)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 266.34 g/mol, XLogP of 2.03, 4 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-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126738051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).