tert-butyl (3S)-4-(5-chloro-3-pyrrolidin-1-yl-2-pyridinyl)-3-methylpiperazine-1-carboxylate

C19H29ClN4O2 — CID 178001904

IUPACtert-butyl (3S)-4-(5-chloro-3-pyrrolidin-1-yl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(Cl)cc1N1CCCC1
InChIInChI=1S/C19H29ClN4O2/c1-14-13-23(18(25)26-19(2,3)4)9-10-24(14)17-16(11-15(20)12-21-17)22-7-5-6-8-22/h11-12,14H,5-10,13H2,1-4H3/t14-/m0/s1
InChIKeyBQLGXGJIHQFESJ-AWEZNQCLSA-N
MW380.92 g/mol
LogP3.78
Rot. Bonds2

About tert-butyl (3S)-4-(5-chloro-3-pyrrolidin-1-yl-2-pyridinyl)-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-(5-chloro-3-pyrrolidin-1-yl-2-pyridinyl)-3-methylpiperazine-1-carboxylate (PubChem CID 178001904) has the molecular formula C19H29ClN4O2 and a molecular weight of 380.92 g/mol. Its IUPAC name is tert-butyl (3S)-4-(5-chloro-3-pyrrolidin-1-yl-2-pyridinyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(5-chloro-3-pyrrolidin-1-yl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
PubChem CID178001904
Molecular FormulaC19H29ClN4O2
Molecular Weight380.92 g/mol
Exact Mass380.20
IUPAC Nametert-butyl (3S)-4-(5-chloro-3-pyrrolidin-1-yl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(Cl)cc1N1CCCC1
InChIInChI=1S/C19H29ClN4O2/c1-14-13-23(18(25)26-19(2,3)4)9-10-24(14)17-16(11-15(20)12-21-17)22-7-5-6-8-22/h11-12,14H,5-10,13H2,1-4H3/t14-/m0/s1
InChIKeyBQLGXGJIHQFESJ-AWEZNQCLSA-N
XLogP3.78
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl (3R)-4-[7-(3-chlorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125616
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl (3S)-4-(5-chloro-4-methylsulfonylpyrimidin-2-yl)-3-methylpiperazine-1-carboxylate
CID 163367790
tert-butyl (3R)-4-(7-chloro-2,6-naphthyridin-1-yl)-3-methyl-1,4-diazepane-1-carboxylate
CID 178017026
tert-butyl (3S)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442298
5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 131366316
tert-butyl (3S)-3-methyl-4-[7-(oxan-4-yl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 177125619
tert-butyl (3S)-4-[6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 164540184
tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 154726838

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(5-chloro-3-pyrrolidin-1-yl-2-pyridinyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(5-chloro-3-pyrrolidin-1-yl-2-pyridinyl)-3-methylpiperazine-1-carboxylate (CID 178001904) is tert-butyl (3S)-4-(5-chloro-3-pyrrolidin-1-yl-2-pyridinyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(5-chloro-3-pyrrolidin-1-yl-2-pyridinyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(5-chloro-3-pyrrolidin-1-yl-2-pyridinyl)-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(Cl)cc1N1CCCC1.
What is the InChIKey of tert-butyl (3S)-4-(5-chloro-3-pyrrolidin-1-yl-2-pyridinyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is BQLGXGJIHQFESJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H29ClN4O2/c1-14-13-23(18(25)26-19(2,3)4)9-10-24(14)17-16(11-15(20)12-21-17)22-7-5-6-8-22/h11-12,14H,5-10,13H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(5-chloro-3-pyrrolidin-1-yl-2-pyridinyl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(5-chloro-3-pyrrolidin-1-yl-2-pyridinyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 380.92 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(5-chloro-3-pyrrolidin-1-yl-2-pyridinyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178001904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).