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

C19H35NO3 — CID 67262844

IUPACtert-butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate
SMILESCCC(NC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H35NO3/c1-8-16(18(22)23-19(5,6)7)20-17(21)15-11-13(4)9-10-14(15)12(2)3/h12-16H,8-11H2,1-7H3,(H,20,21)/t13-,14+,15-,16?/m1/s1
InChIKeyMSZCBPZXWMCEQG-IUOOZAAYSA-N
MW325.49 g/mol
LogP3.93
Rot. Bonds5

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

tert-butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate (PubChem CID 67262844) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is tert-butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate
PubChem CID67262844
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Nametert-butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate
SMILESCCC(NC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H35NO3/c1-8-16(18(22)23-19(5,6)7)20-17(21)15-11-13(4)9-10-14(15)12(2)3/h12-16H,8-11H2,1-7H3,(H,20,21)/t13-,14+,15-,16?/m1/s1
InChIKeyMSZCBPZXWMCEQG-IUOOZAAYSA-N
XLogP3.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate with MolForge

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Related Compounds

butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate
CID 67262789
ethyl (2S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
CID 142760008
tert-butyl N-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]carbamate
CID 129070915
tert-butyl (2R)-2-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]amino]propanoate
CID 67262765
methyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
CID 66779130
(1R,2S,5R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 7168187
trans-(1R,2S)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 89464561
(1R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 90384157
1-fluorobutyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
CID 69258052
3-hydroxybutan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
CID 24898819
(1R,2S,5R)-N,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 58330084
methyl 2-amino-2-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)-3-oxopropanoate
CID 156688758

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate?
The IUPAC name of tert-butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate (CID 67262844) is tert-butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate.
What is the SMILES notation for tert-butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate?
The canonical SMILES for tert-butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate is CCC(NC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate?
The InChIKey is MSZCBPZXWMCEQG-IUOOZAAYSA-N. The full InChI is InChI=1S/C19H35NO3/c1-8-16(18(22)23-19(5,6)7)20-17(21)15-11-13(4)9-10-14(15)12(2)3/h12-16H,8-11H2,1-7H3,(H,20,21)/t13-,14+,15-,16?/m1/s1.
What are the key properties of tert-butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate?
tert-butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate has a molecular weight of 325.49 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate is sourced from PubChem (CID 67262844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).