tert-butyl (2S)-4-[(5-chloro-2-propoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate

C20H31ClN2O3 — CID 171625197

IUPACtert-butyl (2S)-4-[(5-chloro-2-propoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCCCOc1ccc(Cl)cc1CN1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C20H31ClN2O3/c1-6-11-25-18-8-7-17(21)12-16(18)14-22-9-10-23(15(2)13-22)19(24)26-20(3,4)5/h7-8,12,15H,6,9-11,13-14H2,1-5H3/t15-/m0/s1
InChIKeyKDTWPISTWCKZLT-HNNXBMFYSA-N
MW382.93 g/mol
LogP4.57
Rot. Bonds5

About tert-butyl (2S)-4-[(5-chloro-2-propoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[(5-chloro-2-propoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 171625197) has the molecular formula C20H31ClN2O3 and a molecular weight of 382.93 g/mol. Its IUPAC name is tert-butyl (2S)-4-[(5-chloro-2-propoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[(5-chloro-2-propoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
PubChem CID171625197
Molecular FormulaC20H31ClN2O3
Molecular Weight382.93 g/mol
Exact Mass382.20
IUPAC Nametert-butyl (2S)-4-[(5-chloro-2-propoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCCCOc1ccc(Cl)cc1CN1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C20H31ClN2O3/c1-6-11-25-18-8-7-17(21)12-16(18)14-22-9-10-23(15(2)13-22)19(24)26-20(3,4)5/h7-8,12,15H,6,9-11,13-14H2,1-5H3/t15-/m0/s1
InChIKeyKDTWPISTWCKZLT-HNNXBMFYSA-N
XLogP4.57
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.93
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 176514481
tert-butyl (2S)-4-[(5-chloro-2-methyl-3-thionitrosophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 134183661
tert-butyl (2S)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 118452263
tert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 171625154
2-[3-methoxy-4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetic acid
CID 67127754
tert-butyl (2R)-4-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 178149080
tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 174989851
2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid
CID 68947115
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
tert-butyl 4-[[5-chloro-3-[(3-cyano-4-fluorobenzoyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 118542551
tert-butyl (2S)-4-[(2-methoxycarbonyl-3-pyridinyl)methyl]-2-methylpiperazine-1-carboxylate
CID 170906766
tert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 169422602

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[(5-chloro-2-propoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[(5-chloro-2-propoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate (CID 171625197) is tert-butyl (2S)-4-[(5-chloro-2-propoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[(5-chloro-2-propoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[(5-chloro-2-propoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate is CCCOc1ccc(Cl)cc1CN1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1.
What is the InChIKey of tert-butyl (2S)-4-[(5-chloro-2-propoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is KDTWPISTWCKZLT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H31ClN2O3/c1-6-11-25-18-8-7-17(21)12-16(18)14-22-9-10-23(15(2)13-22)19(24)26-20(3,4)5/h7-8,12,15H,6,9-11,13-14H2,1-5H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[(5-chloro-2-propoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[(5-chloro-2-propoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 382.93 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[(5-chloro-2-propoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 171625197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).