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

C18H33NO4 — CID 126608516

IUPACtert-butyl N-[(1S,5R,6R)-3-(hydroxymethyl)-6-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate
SMILESCCC(CC)O[C@@H]1C=C(CO)C[C@H](NC(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C18H33NO4/c1-7-14(8-2)22-16-10-13(11-20)9-15(12(16)3)19-17(21)23-18(4,5)6/h10,12,14-16,20H,7-9,11H2,1-6H3,(H,19,21)/t12-,15+,16-/m1/s1
InChIKeyQKOUIYOYICWBON-UHOFOFEASA-N
MW327.47 g/mol
LogP3.41
Rot. Bonds6

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

tert-butyl N-[(1S,5R,6R)-3-(hydroxymethyl)-6-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate (PubChem CID 126608516) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is tert-butyl N-[(1S,5R,6R)-3-(hydroxymethyl)-6-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,5R,6R)-3-(hydroxymethyl)-6-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate
PubChem CID126608516
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Nametert-butyl N-[(1S,5R,6R)-3-(hydroxymethyl)-6-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate
SMILESCCC(CC)O[C@@H]1C=C(CO)C[C@H](NC(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C18H33NO4/c1-7-14(8-2)22-16-10-13(11-20)9-15(12(16)3)19-17(21)23-18(4,5)6/h10,12,14-16,20H,7-9,11H2,1-6H3,(H,19,21)/t12-,15+,16-/m1/s1
InChIKeyQKOUIYOYICWBON-UHOFOFEASA-N
XLogP3.41
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.41
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)-3-(hydroxymethyl)-6-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate with MolForge

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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-[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate
CID 68785848
ethyl (3R,4R,5S,6R)-4-acetamido-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 10646105
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 76761337
tert-butyl N-[(1R,2R,6S)-6-acetamido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]carbamate
CID 118320847
tert-butyl N-[(1S,2S)-2-(ethylamino)cyclobutyl]carbamate
CID 162423539
tert-butyl N-[(1R,2S)-2-methylcyclopentyl]carbamate
CID 162343214
tert-butyl N-[(1R,2S,3R)-3-fluoro-2-methylcyclopentyl]carbamate
CID 126652040
tert-butyl N-[2-[[5-(hydroxymethyl)furan-2-yl]methylamino]cyclopentyl]carbamate
CID 107243708
tert-butyl N-[2-(3-methylpentan-2-ylamino)cyclopentyl]carbamate
CID 107243823
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5R,6R)-3-(hydroxymethyl)-6-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,5R,6R)-3-(hydroxymethyl)-6-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate (CID 126608516) is tert-butyl N-[(1S,5R,6R)-3-(hydroxymethyl)-6-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,5R,6R)-3-(hydroxymethyl)-6-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,5R,6R)-3-(hydroxymethyl)-6-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate is CCC(CC)O[C@@H]1C=C(CO)C[C@H](NC(=O)OC(C)(C)C)[C@H]1C.
What is the InChIKey of tert-butyl N-[(1S,5R,6R)-3-(hydroxymethyl)-6-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate?
The InChIKey is QKOUIYOYICWBON-UHOFOFEASA-N. The full InChI is InChI=1S/C18H33NO4/c1-7-14(8-2)22-16-10-13(11-20)9-15(12(16)3)19-17(21)23-18(4,5)6/h10,12,14-16,20H,7-9,11H2,1-6H3,(H,19,21)/t12-,15+,16-/m1/s1.
What are the key properties of tert-butyl N-[(1S,5R,6R)-3-(hydroxymethyl)-6-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate?
tert-butyl N-[(1S,5R,6R)-3-(hydroxymethyl)-6-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate has a molecular weight of 327.47 g/mol, XLogP of 3.41, 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)-3-(hydroxymethyl)-6-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 126608516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).