tert-butyl N-[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate

C18H32N2O4 — CID 68785848

IUPACtert-butyl N-[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate
SMILESCCC(CC)O[C@@H]1C=CC[C@H](NC(=O)OC(C)(C)C)[C@H]1NC(C)=O
InChIInChI=1S/C18H32N2O4/c1-7-13(8-2)23-15-11-9-10-14(16(15)19-12(3)21)20-17(22)24-18(4,5)6/h9,11,13-16H,7-8,10H2,1-6H3,(H,19,21)(H,20,22)/t14-,15+,16+/m0/s1
InChIKeyTWKQPFCDMGWTAE-ARFHVFGLSA-N
MW340.46 g/mol
LogP2.92
Rot. Bonds6

About tert-butyl N-[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate

tert-butyl N-[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate (PubChem CID 68785848) has the molecular formula C18H32N2O4 and a molecular weight of 340.46 g/mol. Its IUPAC name is tert-butyl N-[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate
PubChem CID68785848
Molecular FormulaC18H32N2O4
Molecular Weight340.46 g/mol
Exact Mass340.24
IUPAC Nametert-butyl N-[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate
SMILESCCC(CC)O[C@@H]1C=CC[C@H](NC(=O)OC(C)(C)C)[C@H]1NC(C)=O
InChIInChI=1S/C18H32N2O4/c1-7-13(8-2)23-15-11-9-10-14(16(15)19-12(3)21)20-17(22)24-18(4,5)6/h9,11,13-16H,7-8,10H2,1-6H3,(H,19,21)(H,20,22)/t14-,15+,16+/m0/s1
InChIKeyTWKQPFCDMGWTAE-ARFHVFGLSA-N
XLogP2.92
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1R)-4-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]carbamate
CID 163667127
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
3-[[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]-N-(4-chlorophenyl)propanamide
CID 141297877
ethyl (3R,4R,5S,6R)-4-acetamido-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 10646105
N-[(1R,2R,6S)-6-[3-(2-chloro-6-methylanilino)propylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
CID 141297875
4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 76761337
diethyl (2S,3S,4R,5S)-4-acetamido-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexane-1,1-dicarboxylate
CID 90327017
tert-butyl N-[(1S,5R,6R)-3-(hydroxymethyl)-6-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate
CID 126608516
tert-butyl N-[(1R,2R,6S)-6-acetamido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]carbamate
CID 118320847
ethyl (3R,4R,5S)-4-acetamido-5-[[(ethoxycarbonylamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 141448834
tert-butyl N-[(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate
CID 101136349
N-(4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide
CID 91077590

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate (CID 68785848) is tert-butyl N-[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate is CCC(CC)O[C@@H]1C=CC[C@H](NC(=O)OC(C)(C)C)[C@H]1NC(C)=O.
What is the InChIKey of tert-butyl N-[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate?
The InChIKey is TWKQPFCDMGWTAE-ARFHVFGLSA-N. The full InChI is InChI=1S/C18H32N2O4/c1-7-13(8-2)23-15-11-9-10-14(16(15)19-12(3)21)20-17(22)24-18(4,5)6/h9,11,13-16H,7-8,10H2,1-6H3,(H,19,21)(H,20,22)/t14-,15+,16+/m0/s1.
What are the key properties of tert-butyl N-[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate?
tert-butyl N-[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate has a molecular weight of 340.46 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 68785848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).