tert-butyl N-[(1S,2R)-2-hydroxy-3-propan-2-ylcyclohex-3-en-1-yl]carbamate

C14H25NO3 — CID 11276864

IUPACtert-butyl N-[(1S,2R)-2-hydroxy-3-propan-2-ylcyclohex-3-en-1-yl]carbamate
SMILESCC(C)C1=CCC[C@H](NC(=O)OC(C)(C)C)[C@@H]1O
InChIInChI=1S/C14H25NO3/c1-9(2)10-7-6-8-11(12(10)16)15-13(17)18-14(3,4)5/h7,9,11-12,16H,6,8H2,1-5H3,(H,15,17)/t11-,12+/m0/s1
InChIKeyPTHQHGAHWQSPPO-NWDGAFQWSA-N
MW255.36 g/mol
LogP2.62
Rot. Bonds2

About tert-butyl N-[(1S,2R)-2-hydroxy-3-propan-2-ylcyclohex-3-en-1-yl]carbamate

tert-butyl N-[(1S,2R)-2-hydroxy-3-propan-2-ylcyclohex-3-en-1-yl]carbamate (PubChem CID 11276864) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-hydroxy-3-propan-2-ylcyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-hydroxy-3-propan-2-ylcyclohex-3-en-1-yl]carbamate
PubChem CID11276864
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nametert-butyl N-[(1S,2R)-2-hydroxy-3-propan-2-ylcyclohex-3-en-1-yl]carbamate
SMILESCC(C)C1=CCC[C@H](NC(=O)OC(C)(C)C)[C@@H]1O
InChIInChI=1S/C14H25NO3/c1-9(2)10-7-6-8-11(12(10)16)15-13(17)18-14(3,4)5/h7,9,11-12,16H,6,8H2,1-5H3,(H,15,17)/t11-,12+/m0/s1
InChIKeyPTHQHGAHWQSPPO-NWDGAFQWSA-N
XLogP2.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

rac-tert-butyl N-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]carbamate
CID 21582704
tert-butyl N-((1S,5S)-5-hydroxycyclohex-3-en-1-yl)carbamate
CID 165453947
tert-butyl N-[(1R,5R)-5-hydroxycyclohex-3-en-1-yl]carbamate
CID 165880309
tert-butyl N-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]carbamate
CID 11413221
tert-butyl N-[(1S,2R)-3-butan-2-yl-2-hydroxycyclohex-3-en-1-yl]carbamate
CID 21590122
tert-butyl N-[(1S,2R)-2-hydroxycyclohex-3-en-1-yl]carbamate
CID 131070621
tert-butyl N-[(1S,2R,6R)-2-hydroxy-6-methoxy-5,7-dimethyl-3-propan-2-ylcyclohept-3-en-1-yl]carbamate
CID 134865028
Tert-butyl 2-hydroxy-1-isobutyl-4-pentenylcarbamate
CID 93002766
ethyl N-[(Z)-2-hydroxy-8-methoxy-2,6-dimethyloct-6-en-3-yl]carbamate
CID 14979883
tert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate
CID 10490440
(3R,4S)-4-(t-Butyloxycarbonylamino)-3-hydroxy-6-methyl-1-heptene
CID 10514391
tert-butyl (1S,2S)-2-hydroxy-1-isobutyl-4-pentenylcarbamate
CID 10729857

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-hydroxy-3-propan-2-ylcyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-hydroxy-3-propan-2-ylcyclohex-3-en-1-yl]carbamate (CID 11276864) is tert-butyl N-[(1S,2R)-2-hydroxy-3-propan-2-ylcyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-hydroxy-3-propan-2-ylcyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-hydroxy-3-propan-2-ylcyclohex-3-en-1-yl]carbamate is CC(C)C1=CCC[C@H](NC(=O)OC(C)(C)C)[C@@H]1O.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-hydroxy-3-propan-2-ylcyclohex-3-en-1-yl]carbamate?
The InChIKey is PTHQHGAHWQSPPO-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H25NO3/c1-9(2)10-7-6-8-11(12(10)16)15-13(17)18-14(3,4)5/h7,9,11-12,16H,6,8H2,1-5H3,(H,15,17)/t11-,12+/m0/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-hydroxy-3-propan-2-ylcyclohex-3-en-1-yl]carbamate?
tert-butyl N-[(1S,2R)-2-hydroxy-3-propan-2-ylcyclohex-3-en-1-yl]carbamate has a molecular weight of 255.36 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-hydroxy-3-propan-2-ylcyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 11276864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).