4-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylic acid

C16H22ClN3O4 — CID 174687269

IUPAC4-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cc(N2CCN(C(=O)O)CC2)ccc1Cl
InChIInChI=1S/C16H22ClN3O4/c1-16(2,3)24-14(21)18-13-10-11(4-5-12(13)17)19-6-8-20(9-7-19)15(22)23/h4-5,10H,6-9H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyBWENUJTYDGJHOK-UHFFFAOYSA-N
MW355.82 g/mol
LogP3.49
Rot. Bonds2

About 4-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylic acid

4-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylic acid (PubChem CID 174687269) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is 4-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylic acid
PubChem CID174687269
Molecular FormulaC16H22ClN3O4
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Name4-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cc(N2CCN(C(=O)O)CC2)ccc1Cl
InChIInChI=1S/C16H22ClN3O4/c1-16(2,3)24-14(21)18-13-10-11(4-5-12(13)17)19-6-8-20(9-7-19)15(22)23/h4-5,10H,6-9H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyBWENUJTYDGJHOK-UHFFFAOYSA-N
XLogP3.49
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]piperazine-1-carboxylic acid
CID 18542397
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl N-[5-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]carbamate
CID 66692224
tert-butyl N-(2-amino-5-pyrrolidin-1-ylphenyl)carbamate
CID 146281522
[2-chloro-5-(4-methylpiperazin-1-yl)phenyl]carbamic acid
CID 155227664
tert-butyl N-[2-chloro-5-(1-hydroxycyclopropyl)phenyl]carbamate
CID 117117411
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamate
CID 112984524
tert-butyl N-[2-chloro-5-(methylcarbamoyl)phenyl]carbamate
CID 65142598
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid
CID 165498809
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylic acid (CID 174687269) is 4-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylic acid is CC(C)(C)OC(=O)Nc1cc(N2CCN(C(=O)O)CC2)ccc1Cl.
What is the InChIKey of 4-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylic acid?
The InChIKey is BWENUJTYDGJHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O4/c1-16(2,3)24-14(21)18-13-10-11(4-5-12(13)17)19-6-8-20(9-7-19)15(22)23/h4-5,10H,6-9H2,1-3H3,(H,18,21)(H,22,23).
What are the key properties of 4-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylic acid?
4-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylic acid has a molecular weight of 355.82 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174687269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).