benzyl N-(5-carbamoyl-1-bicyclo[3.2.1]octanyl)carbamate;5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid

C34H43N3O7 — CID 160751421

IUPACbenzyl N-(5-carbamoyl-1-bicyclo[3.2.1]octanyl)carbamate;5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid
SMILESNC(=O)C12CCCC(NC(=O)OCc3ccccc3)(CC1)C2.O=C(NC12CCCC(C(=O)O)(CC1)C2)OCc1ccccc1
InChIInChI=1S/C17H22N2O3.C17H21NO4/c18-14(20)16-7-4-8-17(12-16,10-9-16)19-15(21)22-11-13-5-2-1-3-6-13;19-14(20)16-7-4-8-17(12-16,10-9-16)18-15(21)22-11-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2,(H2,18,20)(H,19,21);1-3,5-6H,4,7-12H2,(H,18,21)(H,19,20)
InChIKeyRWWJIXWHDSZAHQ-UHFFFAOYSA-N
MW605.73 g/mol
LogP5.58
Rot. Bonds8

About benzyl N-(5-carbamoyl-1-bicyclo[3.2.1]octanyl)carbamate;5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid

benzyl N-(5-carbamoyl-1-bicyclo[3.2.1]octanyl)carbamate;5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid (PubChem CID 160751421) has the molecular formula C34H43N3O7 and a molecular weight of 605.73 g/mol. Its IUPAC name is benzyl N-(5-carbamoyl-1-bicyclo[3.2.1]octanyl)carbamate;5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid.

Molecular Properties

Compound Namebenzyl N-(5-carbamoyl-1-bicyclo[3.2.1]octanyl)carbamate;5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid
PubChem CID160751421
Molecular FormulaC34H43N3O7
Molecular Weight605.73 g/mol
Exact Mass605.31
IUPAC Namebenzyl N-(5-carbamoyl-1-bicyclo[3.2.1]octanyl)carbamate;5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid
SMILESNC(=O)C12CCCC(NC(=O)OCc3ccccc3)(CC1)C2.O=C(NC12CCCC(C(=O)O)(CC1)C2)OCc1ccccc1
InChIInChI=1S/C17H22N2O3.C17H21NO4/c18-14(20)16-7-4-8-17(12-16,10-9-16)19-15(21)22-11-13-5-2-1-3-6-13;19-14(20)16-7-4-8-17(12-16,10-9-16)18-15(21)22-11-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2,(H2,18,20)(H,19,21);1-3,5-6H,4,7-12H2,(H,18,21)(H,19,20)
InChIKeyRWWJIXWHDSZAHQ-UHFFFAOYSA-N
XLogP5.58
TPSA157.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.73
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate
CID 23150697
methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
CID 57467426
3-[1-amino-5-(phenylmethoxycarbonylamino)-6-bicyclo[3.2.1]octanyl]-5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid
CID 130292279
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-carbamoyl-1-bicyclo[2.2.2]octanyl)methyl]carbamate
CID 171157569
benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride
CID 155387433
benzyl N-[4-(butan-2-ylcarbamoyl)-1-bicyclo[2.2.2]octanyl]carbamate
CID 141121357
S-[4-(phenylmethoxycarbonylamino)-1-bicyclo[2.2.2]octanyl] ethanethioate
CID 59543972
benzyl N-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate
CID 141121359
3-[3,5-bis(2-carboxyethyl)-7-(phenylmethoxycarbonylamino)-1-adamantyl]propanoic acid
CID 66695545

Frequently Asked Questions

What is the IUPAC name of benzyl N-(5-carbamoyl-1-bicyclo[3.2.1]octanyl)carbamate;5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid?
The IUPAC name of benzyl N-(5-carbamoyl-1-bicyclo[3.2.1]octanyl)carbamate;5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid (CID 160751421) is benzyl N-(5-carbamoyl-1-bicyclo[3.2.1]octanyl)carbamate;5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid.
What is the SMILES notation for benzyl N-(5-carbamoyl-1-bicyclo[3.2.1]octanyl)carbamate;5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid?
The canonical SMILES for benzyl N-(5-carbamoyl-1-bicyclo[3.2.1]octanyl)carbamate;5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid is NC(=O)C12CCCC(NC(=O)OCc3ccccc3)(CC1)C2.O=C(NC12CCCC(C(=O)O)(CC1)C2)OCc1ccccc1.
What is the InChIKey of benzyl N-(5-carbamoyl-1-bicyclo[3.2.1]octanyl)carbamate;5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid?
The InChIKey is RWWJIXWHDSZAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3.C17H21NO4/c18-14(20)16-7-4-8-17(12-16,10-9-16)19-15(21)22-11-13-5-2-1-3-6-13;19-14(20)16-7-4-8-17(12-16,10-9-16)18-15(21)22-11-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2,(H2,18,20)(H,19,21);1-3,5-6H,4,7-12H2,(H,18,21)(H,19,20).
What are the key properties of benzyl N-(5-carbamoyl-1-bicyclo[3.2.1]octanyl)carbamate;5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid?
benzyl N-(5-carbamoyl-1-bicyclo[3.2.1]octanyl)carbamate;5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid has a molecular weight of 605.73 g/mol, XLogP of 5.58, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(5-carbamoyl-1-bicyclo[3.2.1]octanyl)carbamate;5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid is sourced from PubChem (CID 160751421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).