tert-butyl N-[(3S)-1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate

C15H20ClN3O3 — CID 166934663

IUPACtert-butyl N-[(3S)-1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(C(=O)c2ccc(Cl)nc2)C1
InChIInChI=1S/C15H20ClN3O3/c1-15(2,3)22-14(21)18-11-6-7-19(9-11)13(20)10-4-5-12(16)17-8-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKeyPZVMIGNJKXBUAC-NSHDSACASA-N
MW325.80 g/mol
LogP2.47
Rot. Bonds2

About tert-butyl N-[(3S)-1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate (PubChem CID 166934663) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate
PubChem CID166934663
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Nametert-butyl N-[(3S)-1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(C(=O)c2ccc(Cl)nc2)C1
InChIInChI=1S/C15H20ClN3O3/c1-15(2,3)22-14(21)18-11-6-7-19(9-11)13(20)10-4-5-12(16)17-8-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKeyPZVMIGNJKXBUAC-NSHDSACASA-N
XLogP2.47
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-4-yl]carbamate
CID 69116044
tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
CID 71629138
tert-butyl N-(1-benzoylpiperidin-3-yl)carbamate
CID 60549057
tert-butyl N-[2-methyl-1-[5-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 133395610
tert-butyl N-[(3S)-1-(3-bromo-4-iodobenzoyl)pyrrolidin-3-yl]carbamate
CID 170590095
tert-butyl N-[1-(4-chloroquinazoline-7-carbonyl)piperidin-3-yl]carbamate
CID 86598057
tert-butyl N-[(3S)-1-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]carbamate
CID 176731589
tert-butyl N-[1-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 133293163
tert-butyl N-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidin-3-yl]carbamate
CID 86896807
[(3S)-3-aminopyrrolidin-1-yl]-(6-chloro-3-pyridinyl)methanone
CID 129415328
tert-butyl N-[(3R)-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]carbamate
CID 71634241
(6-chloro-3-pyridinyl)-(3-methylazetidin-1-yl)methanone
CID 162440321

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate (CID 166934663) is tert-butyl N-[(3S)-1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)c2ccc(Cl)nc2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate?
The InChIKey is PZVMIGNJKXBUAC-NSHDSACASA-N. The full InChI is InChI=1S/C15H20ClN3O3/c1-15(2,3)22-14(21)18-11-6-7-19(9-11)13(20)10-4-5-12(16)17-8-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,18,21)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate has a molecular weight of 325.80 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 166934663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).