tert-butyl N-[(1R)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate

C18H23N3O2 — CID 99645986

IUPACtert-butyl N-[(1R)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC=C(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)21-13-8-6-12(7-9-13)15-11-20-16-14(15)5-4-10-19-16/h4-6,10-11,13H,7-9H2,1-3H3,(H,19,20)(H,21,22)/t13-/m0/s1
InChIKeyMHKDXNXKIOMDMX-ZDUSSCGKSA-N
MW313.40 g/mol
LogP4.02
Rot. Bonds2

About tert-butyl N-[(1R)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate

tert-butyl N-[(1R)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate (PubChem CID 99645986) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl N-[(1R)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate
PubChem CID99645986
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Nametert-butyl N-[(1R)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC=C(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)21-13-8-6-12(7-9-13)15-11-20-16-14(15)5-4-10-19-16/h4-6,10-11,13H,7-9H2,1-3H3,(H,19,20)(H,21,22)/t13-/m0/s1
InChIKeyMHKDXNXKIOMDMX-ZDUSSCGKSA-N
XLogP4.02
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1R)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[4-(5-bromo-1,3,4-thiadiazol-2-yl)cyclohex-3-en-1-yl]carbamate
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tert-butyl N-[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclopent-2-en-1-yl]carbamate
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N-(oxan-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
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ethane;3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
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tert-butyl N-[4-(pyridine-2-carbonylamino)cyclohexyl]carbamate
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tert-butyl N-(2-thieno[2,3-b]pyridin-3-ylcyclopent-2-en-1-yl)carbamate
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[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohept-3-en-1-yl]carbamic acid
CID 68553483
tert-butyl (2S)-2-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]carbamoyl]azetidine-1-carboxylate
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tert-butyl N-[4-(3-trimethylstannylthieno[2,3-b]pyrazin-6-yl)cyclohex-3-en-1-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate (CID 99645986) is tert-butyl N-[(1R)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC=C(c2c[nH]c3ncccc23)CC1.
What is the InChIKey of tert-butyl N-[(1R)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate?
The InChIKey is MHKDXNXKIOMDMX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)21-13-8-6-12(7-9-13)15-11-20-16-14(15)5-4-10-19-16/h4-6,10-11,13H,7-9H2,1-3H3,(H,19,20)(H,21,22)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(1R)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate?
tert-butyl N-[(1R)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate has a molecular weight of 313.40 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 99645986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).