ethyl-[(3S)-1-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid

C19H26N4O3 — CID 166721048

IUPACethyl-[(3S)-1-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid
SMILESCCN(C(=O)O)[C@H]1CCN(C2CCC3(CC2)C(=O)Nc2ncccc23)C1
InChIInChI=1S/C19H26N4O3/c1-2-23(18(25)26)14-7-11-22(12-14)13-5-8-19(9-6-13)15-4-3-10-20-16(15)21-17(19)24/h3-4,10,13-14H,2,5-9,11-12H2,1H3,(H,25,26)(H,20,21,24)/t13?,14-,19?/m0/s1
InChIKeyFLHTXQMFIRBPTC-BIWSTMPVSA-N
MW358.44 g/mol
LogP2.29
Rot. Bonds3

About ethyl-[(3S)-1-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid

ethyl-[(3S)-1-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid (PubChem CID 166721048) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is ethyl-[(3S)-1-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nameethyl-[(3S)-1-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid
PubChem CID166721048
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Nameethyl-[(3S)-1-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid
SMILESCCN(C(=O)O)[C@H]1CCN(C2CCC3(CC2)C(=O)Nc2ncccc23)C1
InChIInChI=1S/C19H26N4O3/c1-2-23(18(25)26)14-7-11-22(12-14)13-5-8-19(9-6-13)15-4-3-10-20-16(15)21-17(19)24/h3-4,10,13-14H,2,5-9,11-12H2,1H3,(H,25,26)(H,20,21,24)/t13?,14-,19?/m0/s1
InChIKeyFLHTXQMFIRBPTC-BIWSTMPVSA-N
XLogP2.29
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl-[(3S)-1-(5-methoxy-2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid
CID 166721034
[(3S)-1-[1'-(2-amino-2-oxoethyl)-2'-oxospiro[cyclohexane-4,3'-indole]-1-yl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 166720999
1'-aminospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one
CID 70997318
5-chloro-4'-[(3R)-3-(2-oxopropyl)pyrrolidin-1-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-2-one
CID 161162548
spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;dihydrochloride
CID 67031434
spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-2-one
CID 90379626
ethyl 2-[(3R)-1-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]acetate
CID 148646150
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-propanoylazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
CID 11562547
tert-butyl 3-[hexadecanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]piperidine-1-carboxylate
CID 156781621
3-[[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylic acid
CID 175150016
ethyl N-[[1-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)piperidin-4-yl]methyl]carbamate
CID 134431901
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
CID 59722673

Frequently Asked Questions

What is the IUPAC name of ethyl-[(3S)-1-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of ethyl-[(3S)-1-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid (CID 166721048) is ethyl-[(3S)-1-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for ethyl-[(3S)-1-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for ethyl-[(3S)-1-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid is CCN(C(=O)O)[C@H]1CCN(C2CCC3(CC2)C(=O)Nc2ncccc23)C1.
What is the InChIKey of ethyl-[(3S)-1-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is FLHTXQMFIRBPTC-BIWSTMPVSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-2-23(18(25)26)14-7-11-22(12-14)13-5-8-19(9-6-13)15-4-3-10-20-16(15)21-17(19)24/h3-4,10,13-14H,2,5-9,11-12H2,1H3,(H,25,26)(H,20,21,24)/t13?,14-,19?/m0/s1.
What are the key properties of ethyl-[(3S)-1-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid?
ethyl-[(3S)-1-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 358.44 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(3S)-1-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 166721048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).