(1R,3R,4S)-N-cyclopropyl-4-hydroxy-N-[(3-hydroxyphenyl)methyl]-3-methoxycyclohexane-1-carboxamide

C18H25NO4 — CID 135119364

IUPAC(1R,3R,4S)-N-cyclopropyl-4-hydroxy-N-[(3-hydroxyphenyl)methyl]-3-methoxycyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@H](C(=O)N(Cc2cccc(O)c2)C2CC2)CC[C@@H]1O
InChIInChI=1S/C18H25NO4/c1-23-17-10-13(5-8-16(17)21)18(22)19(14-6-7-14)11-12-3-2-4-15(20)9-12/h2-4,9,13-14,16-17,20-21H,5-8,10-11H2,1H3/t13-,16+,17-/m1/s1
InChIKeyHOVJGGRZHXSFLV-XOKHGSTOSA-N
MW319.40 g/mol
LogP2.06
Rot. Bonds5

About (1R,3R,4S)-N-cyclopropyl-4-hydroxy-N-[(3-hydroxyphenyl)methyl]-3-methoxycyclohexane-1-carboxamide

(1R,3R,4S)-N-cyclopropyl-4-hydroxy-N-[(3-hydroxyphenyl)methyl]-3-methoxycyclohexane-1-carboxamide (PubChem CID 135119364) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (1R,3R,4S)-N-cyclopropyl-4-hydroxy-N-[(3-hydroxyphenyl)methyl]-3-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,3R,4S)-N-cyclopropyl-4-hydroxy-N-[(3-hydroxyphenyl)methyl]-3-methoxycyclohexane-1-carboxamide
PubChem CID135119364
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(1R,3R,4S)-N-cyclopropyl-4-hydroxy-N-[(3-hydroxyphenyl)methyl]-3-methoxycyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@H](C(=O)N(Cc2cccc(O)c2)C2CC2)CC[C@@H]1O
InChIInChI=1S/C18H25NO4/c1-23-17-10-13(5-8-16(17)21)18(22)19(14-6-7-14)11-12-3-2-4-15(20)9-12/h2-4,9,13-14,16-17,20-21H,5-8,10-11H2,1H3/t13-,16+,17-/m1/s1
InChIKeyHOVJGGRZHXSFLV-XOKHGSTOSA-N
XLogP2.06
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-N-cyclopropyl-4-hydroxy-N-[(3-hydroxyphenyl)methyl]-3-methoxycyclohexane-1-carboxamide?
The IUPAC name of (1R,3R,4S)-N-cyclopropyl-4-hydroxy-N-[(3-hydroxyphenyl)methyl]-3-methoxycyclohexane-1-carboxamide (CID 135119364) is (1R,3R,4S)-N-cyclopropyl-4-hydroxy-N-[(3-hydroxyphenyl)methyl]-3-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for (1R,3R,4S)-N-cyclopropyl-4-hydroxy-N-[(3-hydroxyphenyl)methyl]-3-methoxycyclohexane-1-carboxamide?
The canonical SMILES for (1R,3R,4S)-N-cyclopropyl-4-hydroxy-N-[(3-hydroxyphenyl)methyl]-3-methoxycyclohexane-1-carboxamide is CO[C@@H]1C[C@H](C(=O)N(Cc2cccc(O)c2)C2CC2)CC[C@@H]1O.
What is the InChIKey of (1R,3R,4S)-N-cyclopropyl-4-hydroxy-N-[(3-hydroxyphenyl)methyl]-3-methoxycyclohexane-1-carboxamide?
The InChIKey is HOVJGGRZHXSFLV-XOKHGSTOSA-N. The full InChI is InChI=1S/C18H25NO4/c1-23-17-10-13(5-8-16(17)21)18(22)19(14-6-7-14)11-12-3-2-4-15(20)9-12/h2-4,9,13-14,16-17,20-21H,5-8,10-11H2,1H3/t13-,16+,17-/m1/s1.
What are the key properties of (1R,3R,4S)-N-cyclopropyl-4-hydroxy-N-[(3-hydroxyphenyl)methyl]-3-methoxycyclohexane-1-carboxamide?
(1R,3R,4S)-N-cyclopropyl-4-hydroxy-N-[(3-hydroxyphenyl)methyl]-3-methoxycyclohexane-1-carboxamide has a molecular weight of 319.40 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-N-cyclopropyl-4-hydroxy-N-[(3-hydroxyphenyl)methyl]-3-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 135119364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).