methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate

C17H21NO4 — CID 57467426

IUPACmethyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C12CCC(NC(=O)OCc3ccccc3)(CC1)C2
InChIInChI=1S/C17H21NO4/c1-21-14(19)16-7-9-17(12-16,10-8-16)18-15(20)22-11-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,18,20)
InChIKeyQSIYAOXAXAQUPE-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.79
Rot. Bonds4

About methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate

methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 57467426) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
PubChem CID57467426
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namemethyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C12CCC(NC(=O)OCc3ccccc3)(CC1)C2
InChIInChI=1S/C17H21NO4/c1-21-14(19)16-7-9-17(12-16,10-8-16)18-15(20)22-11-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,18,20)
InChIKeyQSIYAOXAXAQUPE-UHFFFAOYSA-N
XLogP2.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate
CID 23150697
benzyl N-(5-carbamoyl-1-bicyclo[3.2.1]octanyl)carbamate;5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid
CID 160751421
benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride
CID 54595568
benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
CID 154728317
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
benzyl N-[4-(butan-2-ylcarbamoyl)-1-bicyclo[2.2.2]octanyl]carbamate
CID 141121357
benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride
CID 155387433
S-[4-(phenylmethoxycarbonylamino)-1-bicyclo[2.2.2]octanyl] ethanethioate
CID 59543972
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate
CID 23629479
methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-4-carboxylate
CID 131866293
methyl (2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 101468170

Frequently Asked Questions

What is the IUPAC name of methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate (CID 57467426) is methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate is COC(=O)C12CCC(NC(=O)OCc3ccccc3)(CC1)C2.
What is the InChIKey of methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is QSIYAOXAXAQUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-21-14(19)16-7-9-17(12-16,10-8-16)18-15(20)22-11-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,18,20).
What are the key properties of methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate?
methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 57467426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).