tert-butyl N-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]carbamate

C16H30N2O3 — CID 129070915

IUPACtert-butyl N-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]carbamate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NNC(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O3/c1-10(2)12-8-7-11(3)9-13(12)14(19)17-18-15(20)21-16(4,5)6/h10-13H,7-9H2,1-6H3,(H,17,19)(H,18,20)/t11-,12+,13-/m1/s1
InChIKeySMIWEPZMHNHBFL-FRRDWIJNSA-N
MW298.43 g/mol
LogP3.25
Rot. Bonds2

About tert-butyl N-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]carbamate

tert-butyl N-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]carbamate (PubChem CID 129070915) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is tert-butyl N-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]carbamate
PubChem CID129070915
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Nametert-butyl N-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]carbamate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NNC(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O3/c1-10(2)12-8-7-11(3)9-13(12)14(19)17-18-15(20)21-16(4,5)6/h10-13H,7-9H2,1-6H3,(H,17,19)(H,18,20)/t11-,12+,13-/m1/s1
InChIKeySMIWEPZMHNHBFL-FRRDWIJNSA-N
XLogP3.25
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate
CID 67262844
(1R,2S,5R)-N,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 58330084
tert-butyl N-[(1R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate
CID 126629581
tert-butyl (2R)-2-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]amino]propanoate
CID 67262765
tert-butyl 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]cyclobuta-1,2-diene-1-carboxylate;molecular hydrogen
CID 176535639
methyl 2-amino-2-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)-3-oxopropanoate
CID 156688758
(1R,2S,5R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 7168187
(1R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 90384157
trans-(1R,2S)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 89464561
methyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
CID 66779130
tert-butyl N-[2-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 126647652
5-methyl-N'-phenyl-2-propan-2-ylcyclohexane-1-carbohydrazide
CID 175475904

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]carbamate (CID 129070915) is tert-butyl N-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]carbamate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]carbamate?
The InChIKey is SMIWEPZMHNHBFL-FRRDWIJNSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-10(2)12-8-7-11(3)9-13(12)14(19)17-18-15(20)21-16(4,5)6/h10-13H,7-9H2,1-6H3,(H,17,19)(H,18,20)/t11-,12+,13-/m1/s1.
What are the key properties of tert-butyl N-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]carbamate?
tert-butyl N-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]carbamate has a molecular weight of 298.43 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]carbamate is sourced from PubChem (CID 129070915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).