[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate

C17H23NO4 — CID 129419379

IUPAC[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccco1)C(=O)N[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C17H23NO4/c1-12-6-3-4-8-15(12)18-17(20)13(2)22-16(19)10-9-14-7-5-11-21-14/h5,7,9-13,15H,3-4,6,8H2,1-2H3,(H,18,20)/b10-9+/t12-,13+,15-/m1/s1
InChIKeyYRVUYMPRNKRDFL-HLLGDPNASA-N
MW305.37 g/mol
LogP2.92
Rot. Bonds5

About [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate

[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 129419379) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID129419379
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccco1)C(=O)N[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C17H23NO4/c1-12-6-3-4-8-15(12)18-17(20)13(2)22-16(19)10-9-14-7-5-11-21-14/h5,7,9-13,15H,3-4,6,8H2,1-2H3,(H,18,20)/b10-9+/t12-,13+,15-/m1/s1
InChIKeyYRVUYMPRNKRDFL-HLLGDPNASA-N
XLogP2.92
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate 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

[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 11917656
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 98789704
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 99005028
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022320
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868015
[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 51730191
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603896
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021340
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705127
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996792
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852289
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7860502

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate (CID 129419379) is [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccco1)C(=O)N[C@@H]1CCCC[C@H]1C.
What is the InChIKey of [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is YRVUYMPRNKRDFL-HLLGDPNASA-N. The full InChI is InChI=1S/C17H23NO4/c1-12-6-3-4-8-15(12)18-17(20)13(2)22-16(19)10-9-14-7-5-11-21-14/h5,7,9-13,15H,3-4,6,8H2,1-2H3,(H,18,20)/b10-9+/t12-,13+,15-/m1/s1.
What are the key properties of [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate?
[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 305.37 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 129419379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).