ethyl 3-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamoylamino]butanoate

C17H32N2O3 — CID 58004825

IUPACethyl 3-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamoylamino]butanoate
SMILESCCOC(=O)CC(C)NC(=O)N[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C17H32N2O3/c1-6-22-16(20)10-13(5)18-17(21)19-15-9-12(4)7-8-14(15)11(2)3/h11-15H,6-10H2,1-5H3,(H2,18,19,21)/t12-,13?,14+,15+/m0/s1
InChIKeyBRADAIKIXINWCK-LJKOUDNXSA-N
MW312.45 g/mol
LogP3.09
Rot. Bonds6

About ethyl 3-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamoylamino]butanoate

ethyl 3-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamoylamino]butanoate (PubChem CID 58004825) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is ethyl 3-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamoylamino]butanoate.

Molecular Properties

Compound Nameethyl 3-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamoylamino]butanoate
PubChem CID58004825
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Nameethyl 3-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamoylamino]butanoate
SMILESCCOC(=O)CC(C)NC(=O)N[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C17H32N2O3/c1-6-22-16(20)10-13(5)18-17(21)19-15-9-12(4)7-8-14(15)11(2)3/h11-15H,6-10H2,1-5H3,(H2,18,19,21)/t12-,13?,14+,15+/m0/s1
InChIKeyBRADAIKIXINWCK-LJKOUDNXSA-N
XLogP3.09
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl 3-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamoylamino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-N-(5-methyl-2-propan-2-ylcyclohexyl)butanamide;hydrochloride
CID 119750943
(2S)-2-amino-N-(5-methyl-2-propan-2-ylcyclohexyl)butanamide;hydrochloride
CID 119304536
3-chloro-2-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)propanamide
CID 55110853
3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]butanamide
CID 113250248
1-(3-methoxypropyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)urea
CID 91447915
2-methoxy-N-(5-methyl-2-propan-2-ylcyclohexyl)propanamide
CID 113225650
ethyl (2S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
CID 142760008
2-amino-4-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)pentanamide
CID 43707055
methyl 2-[bis[2-[[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-2-oxoethyl]amino]acetate
CID 132579395
ethyl 3-[(4-methylcyclohexyl)methylamino]butanoate
CID 63243710
3-(carbamoylamino)-N-(5-methyl-2-propan-2-ylcyclohexyl)-3-thiophen-2-ylpropanamide
CID 55931831
3,3-dimethyl-5-[(5-methyl-2-propan-2-ylcyclohexyl)amino]-5-oxopentanoic acid
CID 62934575

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamoylamino]butanoate?
The IUPAC name of ethyl 3-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamoylamino]butanoate (CID 58004825) is ethyl 3-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamoylamino]butanoate.
What is the SMILES notation for ethyl 3-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamoylamino]butanoate?
The canonical SMILES for ethyl 3-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamoylamino]butanoate is CCOC(=O)CC(C)NC(=O)N[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of ethyl 3-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamoylamino]butanoate?
The InChIKey is BRADAIKIXINWCK-LJKOUDNXSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-6-22-16(20)10-13(5)18-17(21)19-15-9-12(4)7-8-14(15)11(2)3/h11-15H,6-10H2,1-5H3,(H2,18,19,21)/t12-,13?,14+,15+/m0/s1.
What are the key properties of ethyl 3-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamoylamino]butanoate?
ethyl 3-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamoylamino]butanoate has a molecular weight of 312.45 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamoylamino]butanoate is sourced from PubChem (CID 58004825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).