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

C15H19NO4 — CID 125119381

IUPACtrans-(1S,2S)-2-[[4-(ethoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCCOCc1ccc(CNC(=O)[C@H]2C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C15H19NO4/c1-2-20-9-11-5-3-10(4-6-11)8-16-14(17)12-7-13(12)15(18)19/h3-6,12-13H,2,7-9H2,1H3,(H,16,17)(H,18,19)/t12-,13-/m0/s1
InChIKeyBDFRBDICEYFCKG-STQMWFEESA-N
MW277.32 g/mol
LogP1.56
Rot. Bonds7

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

trans-(1S,2S)-2-[[4-(ethoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125119381) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[4-(ethoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[4-(ethoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125119381
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nametrans-(1S,2S)-2-[[4-(ethoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCCOCc1ccc(CNC(=O)[C@H]2C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C15H19NO4/c1-2-20-9-11-5-3-10(4-6-11)8-16-14(17)12-7-13(12)15(18)19/h3-6,12-13H,2,7-9H2,1H3,(H,16,17)(H,18,19)/t12-,13-/m0/s1
InChIKeyBDFRBDICEYFCKG-STQMWFEESA-N
XLogP1.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2S)-2-[[4-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131684
N-[[4-(ethoxymethyl)phenyl]methyl]-2-hydroxycyclopentane-1-carboxamide
CID 110014006
cis-(1R,2S)-2-[(4-propan-2-yloxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125132224
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
trans-(1R,2R)-2-[[2-(phenylmethoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125119719
cis-(1S,2R)-2-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 676939
2-[(4-cyanophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54936404
ethyl 2-(benzylcarbamoyl)cyclopropane-1-carboxylate
CID 102105176
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

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[4-(ethoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[4-(ethoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 125119381) is trans-(1S,2S)-2-[[4-(ethoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[4-(ethoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[4-(ethoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid is CCOCc1ccc(CNC(=O)[C@H]2C[C@@H]2C(=O)O)cc1.
What is the InChIKey of trans-(1S,2S)-2-[[4-(ethoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is BDFRBDICEYFCKG-STQMWFEESA-N. The full InChI is InChI=1S/C15H19NO4/c1-2-20-9-11-5-3-10(4-6-11)8-16-14(17)12-7-13(12)15(18)19/h3-6,12-13H,2,7-9H2,1H3,(H,16,17)(H,18,19)/t12-,13-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[4-(ethoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[[4-(ethoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.56, 7 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-(ethoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125119381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).