tert-butyl N-[1-(4-chloro-2-pyridinyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]carbamate

C17H25ClFN3O2 — CID 167386492

IUPACtert-butyl N-[1-(4-chloro-2-pyridinyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCN1CC[C@@H](F)C1)c1cc(Cl)ccn1
InChIInChI=1S/C17H25ClFN3O2/c1-17(2,3)24-16(23)21-14(15-10-12(18)4-7-20-15)6-9-22-8-5-13(19)11-22/h4,7,10,13-14H,5-6,8-9,11H2,1-3H3,(H,21,23)/t13-,14?/m1/s1
InChIKeyDJRVCVLSTUZWTF-KWCCSABGSA-N
MW357.86 g/mol
LogP3.73
Rot. Bonds5

About tert-butyl N-[1-(4-chloro-2-pyridinyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]carbamate

tert-butyl N-[1-(4-chloro-2-pyridinyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]carbamate (PubChem CID 167386492) has the molecular formula C17H25ClFN3O2 and a molecular weight of 357.86 g/mol. Its IUPAC name is tert-butyl N-[1-(4-chloro-2-pyridinyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-chloro-2-pyridinyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]carbamate
PubChem CID167386492
Molecular FormulaC17H25ClFN3O2
Molecular Weight357.86 g/mol
Exact Mass357.16
IUPAC Nametert-butyl N-[1-(4-chloro-2-pyridinyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCN1CC[C@@H](F)C1)c1cc(Cl)ccn1
InChIInChI=1S/C17H25ClFN3O2/c1-17(2,3)24-16(23)21-14(15-10-12(18)4-7-20-15)6-9-22-8-5-13(19)11-22/h4,7,10,13-14H,5-6,8-9,11H2,1-3H3,(H,21,23)/t13-,14?/m1/s1
InChIKeyDJRVCVLSTUZWTF-KWCCSABGSA-N
XLogP3.73
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-piperidin-1-ylpropyl]carbamate
CID 175947517
6-(4-chloro-2-pyridinyl)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175599070
(2R)-6-(4-chloro-2-pyridinyl)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 163255711
[(1R,2S)-1-(4-chloro-2-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] propanoate
CID 167015590
tert-butyl N-[2-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethyl]carbamate
CID 59239835
tert-butyl N-[5-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]carbamate
CID 66694551
tert-butyl N-[(1S)-1-(2-bromo-4-chlorophenyl)propyl]carbamate
CID 162342831
tert-butyl 2-[2-amino-2-(4-chloro-2-pyridinyl)ethyl]piperidine-1-carboxylate
CID 175947511
tert-butyl N-[(1R)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate
CID 58782541
tert-butyl N-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]carbamate
CID 75480519
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75993992

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-chloro-2-pyridinyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-chloro-2-pyridinyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]carbamate (CID 167386492) is tert-butyl N-[1-(4-chloro-2-pyridinyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-chloro-2-pyridinyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-chloro-2-pyridinyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]carbamate is CC(C)(C)OC(=O)NC(CCN1CC[C@@H](F)C1)c1cc(Cl)ccn1.
What is the InChIKey of tert-butyl N-[1-(4-chloro-2-pyridinyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]carbamate?
The InChIKey is DJRVCVLSTUZWTF-KWCCSABGSA-N. The full InChI is InChI=1S/C17H25ClFN3O2/c1-17(2,3)24-16(23)21-14(15-10-12(18)4-7-20-15)6-9-22-8-5-13(19)11-22/h4,7,10,13-14H,5-6,8-9,11H2,1-3H3,(H,21,23)/t13-,14?/m1/s1.
What are the key properties of tert-butyl N-[1-(4-chloro-2-pyridinyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]carbamate?
tert-butyl N-[1-(4-chloro-2-pyridinyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]carbamate has a molecular weight of 357.86 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-chloro-2-pyridinyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]carbamate is sourced from PubChem (CID 167386492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).