ethyl 2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate

C19H31NO3 — CID 38029820

IUPACethyl 2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)C2CC2)C=C1C
InChIInChI=1S/C19H31NO3/c1-5-23-18(21)10-15-9-17(12(2)3)16(8-13(15)4)11-20-19(22)14-6-7-14/h8,12,14-17H,5-7,9-11H2,1-4H3,(H,20,22)/t15-,16-,17-/m0/s1
InChIKeyCMWCIFMTHWUJQY-ULQDDVLXSA-N
MW321.46 g/mol
LogP3.32
Rot. Bonds7

About ethyl 2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate

ethyl 2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate (PubChem CID 38029820) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is ethyl 2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
PubChem CID38029820
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Nameethyl 2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)C2CC2)C=C1C
InChIInChI=1S/C19H31NO3/c1-5-23-18(21)10-15-9-17(12(2)3)16(8-13(15)4)11-20-19(22)14-6-7-14/h8,12,14-17H,5-7,9-11H2,1-4H3,(H,20,22)/t15-,16-,17-/m0/s1
InChIKeyCMWCIFMTHWUJQY-ULQDDVLXSA-N
XLogP3.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,4S,5S)-4-[(3,3-dimethylbutanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
CID 38029677
2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
CID 38029700
2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
CID 38029656
ethyl 2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetate
CID 38029770
methyl 2-[[(1S,4S,6S)-4-(2-ethoxy-2-oxoethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetate
CID 38029834
ethyl 2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
CID 38029838
diethyl (1S,2S)-4-[1,1-difluoro-2-oxo-2-(propylamino)ethyl]cyclohex-4-ene-1,2-dicarboxylate
CID 101896462
ethyl 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
CID 38029764
[6-[3-(Dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl octadecanoate
CID 21266138
ethyl (2S,5R)-2-acetamido-5,9-dimethyldec-8-enoate
CID 58801299
ethyl (2R,5R)-2-acetamido-5,9-dimethyldec-8-enoate
CID 91405662
1-O-dodecyl 11-O-[(E)-tetradec-12-enyl] 8-(3-dodecoxy-3-oxopropyl)-4-[3-(dodecylamino)-3-oxopropyl]undecanedioate
CID 118655879

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate (CID 38029820) is ethyl 2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate is CCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)C2CC2)C=C1C.
What is the InChIKey of ethyl 2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate?
The InChIKey is CMWCIFMTHWUJQY-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H31NO3/c1-5-23-18(21)10-15-9-17(12(2)3)16(8-13(15)4)11-20-19(22)14-6-7-14/h8,12,14-17H,5-7,9-11H2,1-4H3,(H,20,22)/t15-,16-,17-/m0/s1.
What are the key properties of ethyl 2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate?
ethyl 2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate has a molecular weight of 321.46 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 38029820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).