tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate;tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate

C30H47ClN4O5 — CID 165093627

IUPACtert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate;tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate
SMILESCN(CCC[C@H](Cl)c1cccnc1)C(=O)OC(C)(C)C.CN(CCC[C@H](O)c1cccnc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H23ClN2O2.C15H24N2O3/c1-15(2,3)20-14(19)18(4)10-6-8-13(16)12-7-5-9-17-11-12;1-15(2,3)20-14(19)17(4)10-6-8-13(18)12-7-5-9-16-11-12/h5,7,9,11,13H,6,8,10H2,1-4H3;5,7,9,11,13,18H,6,8,10H2,1-4H3/t2*13-/m00/s1
InChIKeyXDAKARQGNSRFEE-CHNGVTQJSA-N
MW579.18 g/mol
LogP6.77
Rot. Bonds10

About tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate;tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate

tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate;tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate (PubChem CID 165093627) has the molecular formula C30H47ClN4O5 and a molecular weight of 579.18 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate;tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate;tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate
PubChem CID165093627
Molecular FormulaC30H47ClN4O5
Molecular Weight579.18 g/mol
Exact Mass578.32
IUPAC Nametert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate;tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate
SMILESCN(CCC[C@H](Cl)c1cccnc1)C(=O)OC(C)(C)C.CN(CCC[C@H](O)c1cccnc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H23ClN2O2.C15H24N2O3/c1-15(2,3)20-14(19)18(4)10-6-8-13(16)12-7-5-9-17-11-12;1-15(2,3)20-14(19)17(4)10-6-8-13(18)12-7-5-9-16-11-12/h5,7,9,11,13H,6,8,10H2,1-4H3;5,7,9,11,13,18H,6,8,10H2,1-4H3/t2*13-/m00/s1
InChIKeyXDAKARQGNSRFEE-CHNGVTQJSA-N
XLogP6.77
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.18
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate
CID 163661402
tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate;[(1S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-pyridin-3-ylbutyl] methanesulfonate
CID 165036661
tert-butyl N-methyl-N-[3-(1-pyridin-3-ylethylamino)propyl]carbamate
CID 103894812
tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate
CID 164578067
tert-butyl N-methyl-N-[2-(methylamino)-2-pyridin-3-ylethyl]carbamate
CID 116861299
tert-butyl N-methyl-N-[2-(1-pyridin-3-ylethylcarbamoylamino)ethyl]carbamate
CID 56827108
tert-butyl N-methyl-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate
CID 103647372
tert-butyl N-(4-hydroxypentyl)-N-methylcarbamate
CID 23122203
tert-butyl N-[3-(4-acetylphenyl)-3-hydroxypropyl]-N-methylcarbamate
CID 139836256
tert-butyl N-[2-[4-(2-chlorophenyl)phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate
CID 151652416
tert-butyl N-methyl-N-(4-methyl-5-oxo-5-phenylpentyl)carbamate
CID 143215309
3-(1,5-dichloropentyl)pyridine
CID 19894703

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate;tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate;tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate (CID 165093627) is tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate;tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate;tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate;tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate is CN(CCC[C@H](Cl)c1cccnc1)C(=O)OC(C)(C)C.CN(CCC[C@H](O)c1cccnc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate;tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate?
The InChIKey is XDAKARQGNSRFEE-CHNGVTQJSA-N. The full InChI is InChI=1S/C15H23ClN2O2.C15H24N2O3/c1-15(2,3)20-14(19)18(4)10-6-8-13(16)12-7-5-9-17-11-12;1-15(2,3)20-14(19)17(4)10-6-8-13(18)12-7-5-9-16-11-12/h5,7,9,11,13H,6,8,10H2,1-4H3;5,7,9,11,13,18H,6,8,10H2,1-4H3/t2*13-/m00/s1.
What are the key properties of tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate;tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate?
tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate;tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate has a molecular weight of 579.18 g/mol, XLogP of 6.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate;tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate is sourced from PubChem (CID 165093627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).