trans-(1S,2S)-2-[[4-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid

C14H17NO4 — CID 125131684

IUPACtrans-(1S,2S)-2-[[4-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCOCc1ccc(CNC(=O)[C@H]2C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C14H17NO4/c1-19-8-10-4-2-9(3-5-10)7-15-13(16)11-6-12(11)14(17)18/h2-5,11-12H,6-8H2,1H3,(H,15,16)(H,17,18)/t11-,12-/m0/s1
InChIKeyLHDCPVFBLWUGAB-RYUDHWBXSA-N
MW263.29 g/mol
LogP1.17
Rot. Bonds6

About trans-(1S,2S)-2-[[4-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[[4-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125131684) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[4-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[4-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125131684
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Nametrans-(1S,2S)-2-[[4-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCOCc1ccc(CNC(=O)[C@H]2C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C14H17NO4/c1-19-8-10-4-2-9(3-5-10)7-15-13(16)11-6-12(11)14(17)18/h2-5,11-12H,6-8H2,1H3,(H,15,16)(H,17,18)/t11-,12-/m0/s1
InChIKeyLHDCPVFBLWUGAB-RYUDHWBXSA-N
XLogP1.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2S)-2-[[4-(ethoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125119381
cis-(1R,2S)-2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
CID 51776902
2-[(4-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60792836
2-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60791872
cis-(1R,2S)-2-[(4-propan-2-yloxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125132224
trans-methyl (1S,2S)-2-[[3-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylate
CID 99816213
cis-(1S,2R)-2-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 676939
2-[(4-cyanophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54936404
cis-(1R,2S)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131870
N-[(4-hydroxyphenyl)methyl]-2-methylcyclopropane-1-carboxamide
CID 47148508
cis-(1S,2R)-N-[(4-methoxyphenyl)methyl]-2-methylcyclopropane-1-carboxamide
CID 7772441
(2R,4S)-4-hydroxy-N-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 125138978

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[4-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[4-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 125131684) is trans-(1S,2S)-2-[[4-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[4-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[4-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid is COCc1ccc(CNC(=O)[C@H]2C[C@@H]2C(=O)O)cc1.
What is the InChIKey of trans-(1S,2S)-2-[[4-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is LHDCPVFBLWUGAB-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H17NO4/c1-19-8-10-4-2-9(3-5-10)7-15-13(16)11-6-12(11)14(17)18/h2-5,11-12H,6-8H2,1H3,(H,15,16)(H,17,18)/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[4-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[[4-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[4-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125131684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).