cis-methyl (1R,2R)-1-amino-2-benzylcyclobutane-1-carboxylate

C13H17NO2 — CID 129418563

IUPACcis-methyl (1R,2R)-1-amino-2-benzylcyclobutane-1-carboxylate
SMILESCOC(=O)[C@@]1(N)CC[C@@H]1Cc1ccccc1
InChIInChI=1S/C13H17NO2/c1-16-12(15)13(14)8-7-11(13)9-10-5-3-2-4-6-10/h2-6,11H,7-9,14H2,1H3/t11-,13-/m1/s1
InChIKeyKTQNJNMKRQWVME-DGCLKSJQSA-N
MW219.28 g/mol
LogP1.51
Rot. Bonds3

About cis-methyl (1R,2R)-1-amino-2-benzylcyclobutane-1-carboxylate

cis-methyl (1R,2R)-1-amino-2-benzylcyclobutane-1-carboxylate (PubChem CID 129418563) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is cis-methyl (1R,2R)-1-amino-2-benzylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2R)-1-amino-2-benzylcyclobutane-1-carboxylate
PubChem CID129418563
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namecis-methyl (1R,2R)-1-amino-2-benzylcyclobutane-1-carboxylate
SMILESCOC(=O)[C@@]1(N)CC[C@@H]1Cc1ccccc1
InChIInChI=1S/C13H17NO2/c1-16-12(15)13(14)8-7-11(13)9-10-5-3-2-4-6-10/h2-6,11H,7-9,14H2,1H3/t11-,13-/m1/s1
InChIKeyKTQNJNMKRQWVME-DGCLKSJQSA-N
XLogP1.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 1,2,2-trimethyl-3-(2-phenylethyl)cyclopentane-1-carboxylate
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ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
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CID 162768511
methyl 1-(3-phenylpropyl)cyclopropane-1-carboxylate
CID 86231403
methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632
[1-methoxycarbonyl-2-[(4-methylphenyl)methyl]cyclopentyl] benzoate
CID 91355009
methyl (2S,3R,4R)-3-(benzenesulfonyl)-4-benzyl-1-methyl-2-phenylpyrrolidine-3-carboxylate
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methyl (2R,3S)-3-(benzenesulfonyl)-4-benzyl-1-methyl-2-phenylpyrrolidine-3-carboxylate
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benzyl 1-amino-2-ethylcyclopropane-1-carboxylate
CID 73121008

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-1-amino-2-benzylcyclobutane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2R)-1-amino-2-benzylcyclobutane-1-carboxylate (CID 129418563) is cis-methyl (1R,2R)-1-amino-2-benzylcyclobutane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2R)-1-amino-2-benzylcyclobutane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2R)-1-amino-2-benzylcyclobutane-1-carboxylate is COC(=O)[C@@]1(N)CC[C@@H]1Cc1ccccc1.
What is the InChIKey of cis-methyl (1R,2R)-1-amino-2-benzylcyclobutane-1-carboxylate?
The InChIKey is KTQNJNMKRQWVME-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H17NO2/c1-16-12(15)13(14)8-7-11(13)9-10-5-3-2-4-6-10/h2-6,11H,7-9,14H2,1H3/t11-,13-/m1/s1.
What are the key properties of cis-methyl (1R,2R)-1-amino-2-benzylcyclobutane-1-carboxylate?
cis-methyl (1R,2R)-1-amino-2-benzylcyclobutane-1-carboxylate has a molecular weight of 219.28 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2R)-1-amino-2-benzylcyclobutane-1-carboxylate is sourced from PubChem (CID 129418563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).