tert-butyl N-[1-[8-chloro-2-(3-hydroxypyrrolidin-1-yl)quinolin-3-yl]ethyl]carbamate

C20H26ClN3O3 — CID 123560504

IUPACtert-butyl N-[1-[8-chloro-2-(3-hydroxypyrrolidin-1-yl)quinolin-3-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cc2cccc(Cl)c2nc1N1CCC(O)C1
InChIInChI=1S/C20H26ClN3O3/c1-12(22-19(26)27-20(2,3)4)15-10-13-6-5-7-16(21)17(13)23-18(15)24-9-8-14(25)11-24/h5-7,10,12,14,25H,8-9,11H2,1-4H3,(H,22,26)
InChIKeyPBLVUQMFDKHESN-UHFFFAOYSA-N
MW391.90 g/mol
LogP4.04
Rot. Bonds3

About tert-butyl N-[1-[8-chloro-2-(3-hydroxypyrrolidin-1-yl)quinolin-3-yl]ethyl]carbamate

tert-butyl N-[1-[8-chloro-2-(3-hydroxypyrrolidin-1-yl)quinolin-3-yl]ethyl]carbamate (PubChem CID 123560504) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is tert-butyl N-[1-[8-chloro-2-(3-hydroxypyrrolidin-1-yl)quinolin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[8-chloro-2-(3-hydroxypyrrolidin-1-yl)quinolin-3-yl]ethyl]carbamate
PubChem CID123560504
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Nametert-butyl N-[1-[8-chloro-2-(3-hydroxypyrrolidin-1-yl)quinolin-3-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cc2cccc(Cl)c2nc1N1CCC(O)C1
InChIInChI=1S/C20H26ClN3O3/c1-12(22-19(26)27-20(2,3)4)15-10-13-6-5-7-16(21)17(13)23-18(15)24-9-8-14(25)11-24/h5-7,10,12,14,25H,8-9,11H2,1-4H3,(H,22,26)
InChIKeyPBLVUQMFDKHESN-UHFFFAOYSA-N
XLogP4.04
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[8-chloro-2-(3-hydroxypyrrolidin-1-yl)quinolin-3-yl]ethyl]carbamate with MolForge

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Related Compounds

[(1S)-1-[8-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]ethyl]carbamic acid
CID 66776722
tert-butyl N-[(1S)-1-(8-methyl-2-thiomorpholin-4-ylquinolin-3-yl)ethyl]carbamate
CID 140576921
tert-butyl N-[(1S)-1-[8-chloro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]carbamate
CID 140578708
tert-butyl N-[(1S)-1-[6-(3-hydroxypyrrolidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]carbamate
CID 118214745
tert-butyl N-[(1S)-1-(2-chloro-8-methylquinolin-3-yl)ethyl]carbamate
CID 87146008
tert-butyl N-[(1S)-1-[8-chloro-2-(pyridin-2-ylmethylamino)quinolin-3-yl]ethyl]carbamate
CID 123948903
tert-butyl N-[(1S)-1-[8-methyl-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]quinolin-3-yl]ethyl]carbamate
CID 140576929
[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone
CID 66776677
tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
CID 123348346
[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone
CID 46898185
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
1-[2-(4-acetylpiperazin-1-yl)-8-chloroquinolin-3-yl]ethyl-tert-butylcarbamic acid
CID 90300949

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[8-chloro-2-(3-hydroxypyrrolidin-1-yl)quinolin-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[8-chloro-2-(3-hydroxypyrrolidin-1-yl)quinolin-3-yl]ethyl]carbamate (CID 123560504) is tert-butyl N-[1-[8-chloro-2-(3-hydroxypyrrolidin-1-yl)quinolin-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[8-chloro-2-(3-hydroxypyrrolidin-1-yl)quinolin-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[8-chloro-2-(3-hydroxypyrrolidin-1-yl)quinolin-3-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1cc2cccc(Cl)c2nc1N1CCC(O)C1.
What is the InChIKey of tert-butyl N-[1-[8-chloro-2-(3-hydroxypyrrolidin-1-yl)quinolin-3-yl]ethyl]carbamate?
The InChIKey is PBLVUQMFDKHESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3/c1-12(22-19(26)27-20(2,3)4)15-10-13-6-5-7-16(21)17(13)23-18(15)24-9-8-14(25)11-24/h5-7,10,12,14,25H,8-9,11H2,1-4H3,(H,22,26).
What are the key properties of tert-butyl N-[1-[8-chloro-2-(3-hydroxypyrrolidin-1-yl)quinolin-3-yl]ethyl]carbamate?
tert-butyl N-[1-[8-chloro-2-(3-hydroxypyrrolidin-1-yl)quinolin-3-yl]ethyl]carbamate has a molecular weight of 391.90 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[8-chloro-2-(3-hydroxypyrrolidin-1-yl)quinolin-3-yl]ethyl]carbamate is sourced from PubChem (CID 123560504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).