benzyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

C19H18N2O3 — CID 56940706

IUPACbenzyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
SMILESO=C(OCc1ccccc1)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc12
InChIInChI=1S/C19H18N2O3/c22-17(24-11-13-6-2-1-3-7-13)16-10-19(12-20-16)14-8-4-5-9-15(14)21-18(19)23/h1-9,16,20H,10-12H2,(H,21,23)/t16-,19-/m1/s1
InChIKeyWDDNNMQSTPFSMZ-VQIMIIECSA-N
MW322.36 g/mol
LogP1.98
Rot. Bonds3

About benzyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

benzyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate (PubChem CID 56940706) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is benzyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate.

Molecular Properties

Compound Namebenzyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
PubChem CID56940706
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Namebenzyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
SMILESO=C(OCc1ccccc1)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc12
InChIInChI=1S/C19H18N2O3/c22-17(24-11-13-6-2-1-3-7-13)16-10-19(12-20-16)14-8-4-5-9-15(14)21-18(19)23/h1-9,16,20H,10-12H2,(H,21,23)/t16-,19-/m1/s1
InChIKeyWDDNNMQSTPFSMZ-VQIMIIECSA-N
XLogP1.98
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-Cyanobenzyl (3s,5'r)-2-Oxo-1,2-Dihydrospiro[indole-3,3'-Pyrrolidine]-5'-Carboxylate
CID 56940707
3-Bromo-4-Cyanobenzyl (3s,5'r)-2-Oxo-1,2-Dihydrospiro[indole-3,3'-Pyrrolidine]-5'-Carboxylate
CID 56940711
Methyl (3s,5'r)-2-Oxo-1,2-Dihydrospiro[indole-3,3'-Pyrrolidine]-5'-Carboxylate
CID 56940704
1-(4-Benzyloxycarbonylamino-4-carboxy-butyryl)-2,3-dihydro-1H-indole-2-carboxylic acid 3-dimethylamino-propyl ester
CID 13937797
1-(4-Benzyloxycarbonylamino-4-carboxy-butyryl)-2,3-dihydro-1H-indole-2-carboxylic acid 2-dimethylamino-ethyl ester
CID 13937823
2-Benzyloxycarbonylamino-5-(2-carbamoyl-2,3-dihydro-indol-1-yl)-5-oxo-pentanoic acid
CID 44287988
(2R)-1-[4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 49799957
1-[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 49799958
(2S)-2-{[(benzyloxy)carbonyl]amino}-3-(2-oxo-2,3-dihydro-1H-indol-3-yl)propanoic acid
CID 57611775
Tetrahydro-2h-Pyran-4-Yl (3s,5'r)-2-Oxo-1,2-Dihydrospiro[indole-3,3'-Pyrrolidine]-5'-Carboxylate
CID 56940705
1-Cyanocyclohexyl (3s,5'r)-2-Oxo-1,2-Dihydrospiro[indole-3,3'-Pyrrolidine]-5'-Carboxylate
CID 56940710
1-(4-Benzyloxycarbonylamino-4-carboxy-butyryl)-2,3-dihydro-1H-indole-2-carboxylic acid ethyl ester
CID 13937799

Frequently Asked Questions

What is the IUPAC name of benzyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The IUPAC name of benzyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate (CID 56940706) is benzyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate.
What is the SMILES notation for benzyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The canonical SMILES for benzyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate is O=C(OCc1ccccc1)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc12.
What is the InChIKey of benzyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The InChIKey is WDDNNMQSTPFSMZ-VQIMIIECSA-N. The full InChI is InChI=1S/C19H18N2O3/c22-17(24-11-13-6-2-1-3-7-13)16-10-19(12-20-16)14-8-4-5-9-15(14)21-18(19)23/h1-9,16,20H,10-12H2,(H,21,23)/t16-,19-/m1/s1.
What are the key properties of benzyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
benzyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 56940706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).