trans-methyl (1S,2S)-2-[[3-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylate

C15H19NO4 — CID 99816213

IUPACtrans-methyl (1S,2S)-2-[[3-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylate
SMILESCOCc1cccc(CNC(=O)[C@H]2C[C@@H]2C(=O)OC)c1
InChIInChI=1S/C15H19NO4/c1-19-9-11-5-3-4-10(6-11)8-16-14(17)12-7-13(12)15(18)20-2/h3-6,12-13H,7-9H2,1-2H3,(H,16,17)/t12-,13-/m0/s1
InChIKeyFBPKRWTXSUUYNB-STQMWFEESA-N
MW277.32 g/mol
LogP1.26
Rot. Bonds6

About trans-methyl (1S,2S)-2-[[3-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylate

trans-methyl (1S,2S)-2-[[3-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylate (PubChem CID 99816213) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-[[3-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-[[3-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylate
PubChem CID99816213
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nametrans-methyl (1S,2S)-2-[[3-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylate
SMILESCOCc1cccc(CNC(=O)[C@H]2C[C@@H]2C(=O)OC)c1
InChIInChI=1S/C15H19NO4/c1-19-9-11-5-3-4-10(6-11)8-16-14(17)12-7-13(12)15(18)20-2/h3-6,12-13H,7-9H2,1-2H3,(H,16,17)/t12-,13-/m0/s1
InChIKeyFBPKRWTXSUUYNB-STQMWFEESA-N
XLogP1.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,2S)-2-[[4-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131684
(2S,4S)-4-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-1-methylpyrrolidine-2-carboxamide
CID 128980178
4-ethyl-N-[[3-(methoxymethyl)phenyl]methyl]piperidine-2-carboxamide
CID 114428577
2-(cyclopropylamino)-N-[[3-(methoxymethyl)phenyl]methyl]acetamide
CID 54896557
cis-(1S,2R)-2-[[3-(methoxymethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 93366056
N-[[3-(methoxymethyl)phenyl]methyl]-3-methylpiperidine-2-carboxamide
CID 107067835
3-amino-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
CID 61004060
(1R)-2,2-dichloro-N-[[3-(methoxymethyl)phenyl]methyl]-1-methylcyclopropane-1-carboxamide
CID 51727918
ethyl 4-[[3-(methoxymethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 46470868
(2S,5R)-5-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120786945
4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutanoic acid
CID 54896358
ethyl 2-(benzylcarbamoyl)cyclopropane-1-carboxylate
CID 102105176

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-[[3-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-[[3-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylate (CID 99816213) is trans-methyl (1S,2S)-2-[[3-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-[[3-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-[[3-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylate is COCc1cccc(CNC(=O)[C@H]2C[C@@H]2C(=O)OC)c1.
What is the InChIKey of trans-methyl (1S,2S)-2-[[3-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylate?
The InChIKey is FBPKRWTXSUUYNB-STQMWFEESA-N. The full InChI is InChI=1S/C15H19NO4/c1-19-9-11-5-3-4-10(6-11)8-16-14(17)12-7-13(12)15(18)20-2/h3-6,12-13H,7-9H2,1-2H3,(H,16,17)/t12-,13-/m0/s1.
What are the key properties of trans-methyl (1S,2S)-2-[[3-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylate?
trans-methyl (1S,2S)-2-[[3-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-[[3-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 99816213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).