benzyl 3-[[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C21H26N2O6 — CID 70899877

IUPACbenzyl 3-[[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCO[C@@H]1OC(=O)C[C@@H]1NC(=O)C1C2CCC(C2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H26N2O6/c1-2-27-20-16(11-17(24)29-20)22-19(25)18-14-8-9-15(10-14)23(18)21(26)28-12-13-6-4-3-5-7-13/h3-7,14-16,18,20H,2,8-12H2,1H3,(H,22,25)/t14?,15?,16-,18?,20+/m0/s1
InChIKeySAYIZTQUTVROMZ-VTJRSIRASA-N
MW402.45 g/mol
LogP1.97
Rot. Bonds6

About benzyl 3-[[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

benzyl 3-[[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 70899877) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is benzyl 3-[[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID70899877
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Namebenzyl 3-[[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCO[C@@H]1OC(=O)C[C@@H]1NC(=O)C1C2CCC(C2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H26N2O6/c1-2-27-20-16(11-17(24)29-20)22-19(25)18-14-8-9-15(10-14)23(18)21(26)28-12-13-6-4-3-5-7-13/h3-7,14-16,18,20H,2,8-12H2,1H3,(H,22,25)/t14?,15?,16-,18?,20+/m0/s1
InChIKeySAYIZTQUTVROMZ-VTJRSIRASA-N
XLogP1.97
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[3-[[(2S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]isoquinoline-1-carboxamide
CID 70334209
(3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 59730874
(3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 59136379
(4S)-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89432362
(3S,4S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;methane
CID 157145200
benzyl (2S)-2-[[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[(2S,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 157090738
benzyl (1S,3S,4S)-3-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 59136363
2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 58724388
(1R,3S,4S)-2-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 70928502
(3S,4S)-2-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 59136384
benzyl 2-[[(2R,3S)-5-oxo-2-propan-2-yloxyoxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 66870592
benzyl (4S,7S,11aS)-4-[(2-ethoxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-2-carboxylate
CID 90934252

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of benzyl 3-[[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 70899877) is benzyl 3-[[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for benzyl 3-[[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for benzyl 3-[[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)C1C2CCC(C2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is SAYIZTQUTVROMZ-VTJRSIRASA-N. The full InChI is InChI=1S/C21H26N2O6/c1-2-27-20-16(11-17(24)29-20)22-19(25)18-14-8-9-15(10-14)23(18)21(26)28-12-13-6-4-3-5-7-13/h3-7,14-16,18,20H,2,8-12H2,1H3,(H,22,25)/t14?,15?,16-,18?,20+/m0/s1.
What are the key properties of benzyl 3-[[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
benzyl 3-[[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 70899877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).