tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]carbamate

C14H22ClN3O2S — CID 96548073

IUPACtert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCN(Cc2cnc(Cl)s2)C1
InChIInChI=1S/C14H22ClN3O2S/c1-14(2,3)20-13(19)17-6-10-4-5-18(8-10)9-11-7-16-12(15)21-11/h7,10H,4-6,8-9H2,1-3H3,(H,17,19)/t10-/m0/s1
InChIKeyFKRFLMKGUKPTCE-JTQLQIEISA-N
MW331.87 g/mol
LogP3.14
Rot. Bonds4

About tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 96548073) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID96548073
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Nametert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCN(Cc2cnc(Cl)s2)C1
InChIInChI=1S/C14H22ClN3O2S/c1-14(2,3)20-13(19)17-6-10-4-5-18(8-10)9-11-7-16-12(15)21-11/h7,10H,4-6,8-9H2,1-3H3,(H,17,19)/t10-/m0/s1
InChIKeyFKRFLMKGUKPTCE-JTQLQIEISA-N
XLogP3.14
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]carbamate
CID 97174485
tert-butyl N-[[(3S)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 97174709
tert-butyl N-[[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate
CID 95044081
tert-butyl N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 22115371
tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
CID 70878490
tert-butyl N-[[(3S)-1-[(3-chloropyrazin-2-yl)methyl]piperidin-3-yl]methyl]carbamate
CID 97174489
tert-butyl N-[[(3R)-1-[(3-methylsulfanylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 97168457
tert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 171625154
tert-butyl N-[[(3R)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-3-yl]methyl]carbamate
CID 124606498
2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid
CID 66566396
tert-butyl N-[(1-propylpyrrolidin-3-yl)methyl]carbamate
CID 83981043
tert-butyl N-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methyl]carbamate
CID 66565988

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]carbamate (CID 96548073) is tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CCN(Cc2cnc(Cl)s2)C1.
What is the InChIKey of tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is FKRFLMKGUKPTCE-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-14(2,3)20-13(19)17-6-10-4-5-18(8-10)9-11-7-16-12(15)21-11/h7,10H,4-6,8-9H2,1-3H3,(H,17,19)/t10-/m0/s1.
What are the key properties of tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 331.87 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 96548073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).