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

C19H35NO3 — CID 67262789

IUPACbutyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate
SMILESCCCCOC(=O)C(CC)NC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C19H35NO3/c1-6-8-11-23-19(22)17(7-2)20-18(21)16-12-14(5)9-10-15(16)13(3)4/h13-17H,6-12H2,1-5H3,(H,20,21)/t14-,15+,16-,17?/m1/s1
InChIKeyIWBDHUIEICXTOZ-LVYZTWJOSA-N
MW325.49 g/mol
LogP3.93
Rot. Bonds8

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

butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate (PubChem CID 67262789) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate.

Molecular Properties

Compound Namebutyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate
PubChem CID67262789
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Namebutyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate
SMILESCCCCOC(=O)C(CC)NC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C19H35NO3/c1-6-8-11-23-19(22)17(7-2)20-18(21)16-12-14(5)9-10-15(16)13(3)4/h13-17H,6-12H2,1-5H3,(H,20,21)/t14-,15+,16-,17?/m1/s1
InChIKeyIWBDHUIEICXTOZ-LVYZTWJOSA-N
XLogP3.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

tert-butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate
CID 67262844
ethyl (2S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
CID 142760008
butyl (2R)-2-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]amino]propanoate
CID 67262827
butyl (2R)-2-[methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate
CID 67262806
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
(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
N-decyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 154148941
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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate?
The IUPAC name of butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate (CID 67262789) is butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate.
What is the SMILES notation for butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate?
The canonical SMILES for butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate is CCCCOC(=O)C(CC)NC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate?
The InChIKey is IWBDHUIEICXTOZ-LVYZTWJOSA-N. The full InChI is InChI=1S/C19H35NO3/c1-6-8-11-23-19(22)17(7-2)20-18(21)16-12-14(5)9-10-15(16)13(3)4/h13-17H,6-12H2,1-5H3,(H,20,21)/t14-,15+,16-,17?/m1/s1.
What are the key properties of butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate?
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, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate is sourced from PubChem (CID 67262789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).