(2S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylic acid

C21H27NO5 — CID 175559040

IUPAC(2S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylic acid
SMILESO=C(OCC1CC1)c1ccc([C@@H]2CC(OCC3CC3)CCN2C(=O)O)cc1
InChIInChI=1S/C21H27NO5/c23-20(27-13-15-3-4-15)17-7-5-16(6-8-17)19-11-18(26-12-14-1-2-14)9-10-22(19)21(24)25/h5-8,14-15,18-19H,1-4,9-13H2,(H,24,25)/t18?,19-/m0/s1
InChIKeySWCVBUBJIOSJPN-GGYWPGCISA-N
MW373.45 g/mol
LogP3.86
Rot. Bonds7

About (2S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylic acid

(2S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylic acid (PubChem CID 175559040) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is (2S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylic acid
PubChem CID175559040
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name(2S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylic acid
SMILESO=C(OCC1CC1)c1ccc([C@@H]2CC(OCC3CC3)CCN2C(=O)O)cc1
InChIInChI=1S/C21H27NO5/c23-20(27-13-15-3-4-15)17-7-5-16(6-8-17)19-11-18(26-12-14-1-2-14)9-10-22(19)21(24)25/h5-8,14-15,18-19H,1-4,9-13H2,(H,24,25)/t18?,19-/m0/s1
InChIKeySWCVBUBJIOSJPN-GGYWPGCISA-N
XLogP3.86
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of (2S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylic acid (CID 175559040) is (2S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for (2S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylic acid is O=C(OCC1CC1)c1ccc([C@@H]2CC(OCC3CC3)CCN2C(=O)O)cc1.
What is the InChIKey of (2S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylic acid?
The InChIKey is SWCVBUBJIOSJPN-GGYWPGCISA-N. The full InChI is InChI=1S/C21H27NO5/c23-20(27-13-15-3-4-15)17-7-5-16(6-8-17)19-11-18(26-12-14-1-2-14)9-10-22(19)21(24)25/h5-8,14-15,18-19H,1-4,9-13H2,(H,24,25)/t18?,19-/m0/s1.
What are the key properties of (2S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylic acid?
(2S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylic acid has a molecular weight of 373.45 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175559040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).