benzyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate

C17H22N2O3 — CID 124868212

IUPACbenzyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCCNC(=O)N1[C@H]2CC[C@@H](C2)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H22N2O3/c1-2-18-17(21)19-14-9-8-13(10-14)15(19)16(20)22-11-12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3,(H,18,21)/t13-,14-,15-/m0/s1
InChIKeyAYEXRHVYMWTTKC-KKUMJFAQSA-N
MW302.37 g/mol
LogP2.31
Rot. Bonds4

About benzyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate

benzyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 124868212) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is benzyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID124868212
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namebenzyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCCNC(=O)N1[C@H]2CC[C@@H](C2)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H22N2O3/c1-2-18-17(21)19-14-9-8-13(10-14)15(19)16(20)22-11-12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3,(H,18,21)/t13-,14-,15-/m0/s1
InChIKeyAYEXRHVYMWTTKC-KKUMJFAQSA-N
XLogP2.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,3S,4S)-2-N-ethyl-3-N-phenyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 124868392
2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 58724388
(1S,3S,4S)-2-N-ethyl-3-N-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 124735645
N-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 86809339
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
methyl (1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 11043017
benzyl (2R,3R)-3-cyclopropyl-3-deuterio-1-methylaziridine-2-carboxylate
CID 169070000
3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-hydroxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 146617309
ethyl 2-(1,2-benzoxazol-3-ylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 23599383
benzyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11054920
7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 118353248
benzyl 3-[[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 70899877

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of benzyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 124868212) is benzyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for benzyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for benzyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate is CCNC(=O)N1[C@H]2CC[C@@H](C2)[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is AYEXRHVYMWTTKC-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-2-18-17(21)19-14-9-8-13(10-14)15(19)16(20)22-11-12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3,(H,18,21)/t13-,14-,15-/m0/s1.
What are the key properties of benzyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
benzyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 124868212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).