(3R)-4-[(2S)-2-phenylbutanoyl]-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

C21H30N2O4 — CID 95658334

IUPAC(3R)-4-[(2S)-2-phenylbutanoyl]-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCN1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)[C@@H](CC)c1ccccc1
InChIInChI=1S/C21H30N2O4/c1-3-12-22-13-10-21(11-14-22)23(18(15-27-21)20(25)26)19(24)17(4-2)16-8-6-5-7-9-16/h5-9,17-18H,3-4,10-15H2,1-2H3,(H,25,26)/t17-,18+/m0/s1
InChIKeySRJDELFKZKJHSP-ZWKOTPCHSA-N
MW374.48 g/mol
LogP2.69
Rot. Bonds6

About (3R)-4-[(2S)-2-phenylbutanoyl]-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

(3R)-4-[(2S)-2-phenylbutanoyl]-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95658334) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is (3R)-4-[(2S)-2-phenylbutanoyl]-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[(2S)-2-phenylbutanoyl]-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95658334
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name(3R)-4-[(2S)-2-phenylbutanoyl]-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCN1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)[C@@H](CC)c1ccccc1
InChIInChI=1S/C21H30N2O4/c1-3-12-22-13-10-21(11-14-22)23(18(15-27-21)20(25)26)19(24)17(4-2)16-8-6-5-7-9-16/h5-9,17-18H,3-4,10-15H2,1-2H3,(H,25,26)/t17-,18+/m0/s1
InChIKeySRJDELFKZKJHSP-ZWKOTPCHSA-N
XLogP2.69
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2S)-2-phenylbutanoyl]-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R)-4-[(2S)-2-phenylbutanoyl]-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95658334) is (3R)-4-[(2S)-2-phenylbutanoyl]-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R)-4-[(2S)-2-phenylbutanoyl]-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R)-4-[(2S)-2-phenylbutanoyl]-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is CCCN1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)[C@@H](CC)c1ccccc1.
What is the InChIKey of (3R)-4-[(2S)-2-phenylbutanoyl]-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is SRJDELFKZKJHSP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-3-12-22-13-10-21(11-14-22)23(18(15-27-21)20(25)26)19(24)17(4-2)16-8-6-5-7-9-16/h5-9,17-18H,3-4,10-15H2,1-2H3,(H,25,26)/t17-,18+/m0/s1.
What are the key properties of (3R)-4-[(2S)-2-phenylbutanoyl]-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3R)-4-[(2S)-2-phenylbutanoyl]-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 374.48 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(2S)-2-phenylbutanoyl]-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95658334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).