benzyl (1R,3S,4S)-3-[formyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C23H30N2O6 — CID 87184928

IUPACbenzyl (1R,3S,4S)-3-[formyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)CCN(C=O)C(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C23H30N2O6/c1-23(2,3)31-19(27)11-12-24(15-26)21(28)20-17-9-10-18(13-17)25(20)22(29)30-14-16-7-5-4-6-8-16/h4-8,15,17-18,20H,9-14H2,1-3H3/t17-,18+,20-/m0/s1
InChIKeyQDSHKEFDGDGDSN-NSHGMRRFSA-N
MW430.50 g/mol
LogP2.89
Rot. Bonds7

About benzyl (1R,3S,4S)-3-[formyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

benzyl (1R,3S,4S)-3-[formyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 87184928) has the molecular formula C23H30N2O6 and a molecular weight of 430.50 g/mol. Its IUPAC name is benzyl (1R,3S,4S)-3-[formyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,3S,4S)-3-[formyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID87184928
Molecular FormulaC23H30N2O6
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Namebenzyl (1R,3S,4S)-3-[formyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)CCN(C=O)C(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C23H30N2O6/c1-23(2,3)31-19(27)11-12-24(15-26)21(28)20-17-9-10-18(13-17)25(20)22(29)30-14-16-7-5-4-6-8-16/h4-8,15,17-18,20H,9-14H2,1-3H3/t17-,18+,20-/m0/s1
InChIKeyQDSHKEFDGDGDSN-NSHGMRRFSA-N
XLogP2.89
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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
3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-hydroxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 146617309
2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 58724388
tert-butyl 3-[amino-(4-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 66620330
benzyl (1S,5R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methylcarbamate
CID 167690175
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
benzyl 3-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 51030345
benzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043320
benzyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidine-1-carboxylate
CID 68919124
benzyl 3-[[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 70899877
benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043315

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,3S,4S)-3-[formyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of benzyl (1R,3S,4S)-3-[formyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 87184928) is benzyl (1R,3S,4S)-3-[formyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for benzyl (1R,3S,4S)-3-[formyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for benzyl (1R,3S,4S)-3-[formyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)CCN(C=O)C(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1R,3S,4S)-3-[formyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QDSHKEFDGDGDSN-NSHGMRRFSA-N. The full InChI is InChI=1S/C23H30N2O6/c1-23(2,3)31-19(27)11-12-24(15-26)21(28)20-17-9-10-18(13-17)25(20)22(29)30-14-16-7-5-4-6-8-16/h4-8,15,17-18,20H,9-14H2,1-3H3/t17-,18+,20-/m0/s1.
What are the key properties of benzyl (1R,3S,4S)-3-[formyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
benzyl (1R,3S,4S)-3-[formyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 430.50 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,3S,4S)-3-[formyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 87184928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).