(2S)-2-(5-chloro-2-propan-2-yloxyphenyl)-2-[4-(cyclopropylmethyl)piperazin-1-yl]acetic acid

C19H27ClN2O3 — CID 97269244

IUPAC(2S)-2-(5-chloro-2-propan-2-yloxyphenyl)-2-[4-(cyclopropylmethyl)piperazin-1-yl]acetic acid
SMILESCC(C)Oc1ccc(Cl)cc1[C@@H](C(=O)O)N1CCN(CC2CC2)CC1
InChIInChI=1S/C19H27ClN2O3/c1-13(2)25-17-6-5-15(20)11-16(17)18(19(23)24)22-9-7-21(8-10-22)12-14-3-4-14/h5-6,11,13-14,18H,3-4,7-10,12H2,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyOOIIKSHENCCPTL-SFHVURJKSA-N
MW366.89 g/mol
LogP3.28
Rot. Bonds7

About (2S)-2-(5-chloro-2-propan-2-yloxyphenyl)-2-[4-(cyclopropylmethyl)piperazin-1-yl]acetic acid

(2S)-2-(5-chloro-2-propan-2-yloxyphenyl)-2-[4-(cyclopropylmethyl)piperazin-1-yl]acetic acid (PubChem CID 97269244) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is (2S)-2-(5-chloro-2-propan-2-yloxyphenyl)-2-[4-(cyclopropylmethyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(5-chloro-2-propan-2-yloxyphenyl)-2-[4-(cyclopropylmethyl)piperazin-1-yl]acetic acid
PubChem CID97269244
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Name(2S)-2-(5-chloro-2-propan-2-yloxyphenyl)-2-[4-(cyclopropylmethyl)piperazin-1-yl]acetic acid
SMILESCC(C)Oc1ccc(Cl)cc1[C@@H](C(=O)O)N1CCN(CC2CC2)CC1
InChIInChI=1S/C19H27ClN2O3/c1-13(2)25-17-6-5-15(20)11-16(17)18(19(23)24)22-9-7-21(8-10-22)12-14-3-4-14/h5-6,11,13-14,18H,3-4,7-10,12H2,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyOOIIKSHENCCPTL-SFHVURJKSA-N
XLogP3.28
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(5-chloro-2-ethoxyphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid
CID 97204833
(2R)-2-(5-chloro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97207767
2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-[4-(hydroxymethyl)phenyl]acetic acid
CID 72895457
2-[4-(cyclopropylmethoxy)piperidin-1-yl]-2-(2,4-dichlorophenyl)acetic acid
CID 138045825
2-(5-chloro-2-methoxyphenyl)-2-(cyclopropylmethylamino)acetic acid
CID 112515035
2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 68931692
2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2-methylphenyl)acetic acid
CID 69348039
2-(azepan-1-yl)-2-(2-bromo-5-chlorophenyl)acetic acid
CID 66157283
2-(2-bromo-5-chlorophenyl)-2-piperidin-1-ylacetic acid
CID 66157085
methyl 2-(3-chlorophenyl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]acetate
CID 120850183
3-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbutanoic acid
CID 79407238
1-(5-chloro-2-propan-2-yloxyphenyl)-2-(4-ethylpiperazin-1-yl)ethanone
CID 93192409

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chloro-2-propan-2-yloxyphenyl)-2-[4-(cyclopropylmethyl)piperazin-1-yl]acetic acid?
The IUPAC name of (2S)-2-(5-chloro-2-propan-2-yloxyphenyl)-2-[4-(cyclopropylmethyl)piperazin-1-yl]acetic acid (CID 97269244) is (2S)-2-(5-chloro-2-propan-2-yloxyphenyl)-2-[4-(cyclopropylmethyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(5-chloro-2-propan-2-yloxyphenyl)-2-[4-(cyclopropylmethyl)piperazin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(5-chloro-2-propan-2-yloxyphenyl)-2-[4-(cyclopropylmethyl)piperazin-1-yl]acetic acid is CC(C)Oc1ccc(Cl)cc1[C@@H](C(=O)O)N1CCN(CC2CC2)CC1.
What is the InChIKey of (2S)-2-(5-chloro-2-propan-2-yloxyphenyl)-2-[4-(cyclopropylmethyl)piperazin-1-yl]acetic acid?
The InChIKey is OOIIKSHENCCPTL-SFHVURJKSA-N. The full InChI is InChI=1S/C19H27ClN2O3/c1-13(2)25-17-6-5-15(20)11-16(17)18(19(23)24)22-9-7-21(8-10-22)12-14-3-4-14/h5-6,11,13-14,18H,3-4,7-10,12H2,1-2H3,(H,23,24)/t18-/m0/s1.
What are the key properties of (2S)-2-(5-chloro-2-propan-2-yloxyphenyl)-2-[4-(cyclopropylmethyl)piperazin-1-yl]acetic acid?
(2S)-2-(5-chloro-2-propan-2-yloxyphenyl)-2-[4-(cyclopropylmethyl)piperazin-1-yl]acetic acid has a molecular weight of 366.89 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-chloro-2-propan-2-yloxyphenyl)-2-[4-(cyclopropylmethyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 97269244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).