(4-tert-butylphenyl) N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamate

C21H33NO2 — CID 46887776

IUPAC(4-tert-butylphenyl) N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H33NO2/c1-14(2)18-12-7-15(3)13-19(18)22-20(23)24-17-10-8-16(9-11-17)21(4,5)6/h8-11,14-15,18-19H,7,12-13H2,1-6H3,(H,22,23)/t15-,18+,19-/m1/s1
InChIKeyNYAAVALHCMHJEL-AYOQOUSVSA-N
MW331.50 g/mol
LogP5.53
Rot. Bonds3

About (4-tert-butylphenyl) N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamate

(4-tert-butylphenyl) N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamate (PubChem CID 46887776) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is (4-tert-butylphenyl) N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamate.

Molecular Properties

Compound Name(4-tert-butylphenyl) N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamate
PubChem CID46887776
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name(4-tert-butylphenyl) N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H33NO2/c1-14(2)18-12-7-15(3)13-19(18)22-20(23)24-17-10-8-16(9-11-17)21(4,5)6/h8-11,14-15,18-19H,7,12-13H2,1-6H3,(H,22,23)/t15-,18+,19-/m1/s1
InChIKeyNYAAVALHCMHJEL-AYOQOUSVSA-N
XLogP5.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.50
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Cyclohexylcarbamic acid biphenyl-3-yl ester
CID 10108554
3-Tert-butylphenyl sec-butylcarbamate
CID 124542
Cyclopentylcarbamic Acid Biphenyl-3-yl Ester
CID 24881674
6-Methyl[1,1'-biphenyl]-3-yl cyclohexylcarbamate
CID 58801126
[4-[(Z)-2-phenylethenyl]phenyl] N-cyclohexylcarbamate
CID 11131063
Cyclohexyl-carbamic acid 3-pentyl-phenyl ester
CID 11140803
Cyclohexyl-carbamic acid 3''''-fluoro-biphenyl-3-yl ester
CID 11174440
Cyclohexyl-carbamic acid 3''''-methyl-biphenyl-3-yl ester
CID 11197633
Cyclohexyl-carbamic acid 4''''-fluoro-biphenyl-3-yl ester
CID 11347517
Cyclohexyl-carbamic acid 3''''-propyl-biphenyl-3-yl ester
CID 11393573
Cyclohexyl-carbamic acid 4''''-methyl-biphenyl-3-yl ester
CID 11472363
Isopropylcarbamic Acid Biphenyl-3-yl Ester
CID 11673293

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamate?
The IUPAC name of (4-tert-butylphenyl) N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamate (CID 46887776) is (4-tert-butylphenyl) N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamate.
What is the SMILES notation for (4-tert-butylphenyl) N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamate?
The canonical SMILES for (4-tert-butylphenyl) N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl) N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamate?
The InChIKey is NYAAVALHCMHJEL-AYOQOUSVSA-N. The full InChI is InChI=1S/C21H33NO2/c1-14(2)18-12-7-15(3)13-19(18)22-20(23)24-17-10-8-16(9-11-17)21(4,5)6/h8-11,14-15,18-19H,7,12-13H2,1-6H3,(H,22,23)/t15-,18+,19-/m1/s1.
What are the key properties of (4-tert-butylphenyl) N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamate?
(4-tert-butylphenyl) N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamate has a molecular weight of 331.50 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamate is sourced from PubChem (CID 46887776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).