(3S,4S)-3-(cyclopropylmethyl)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-hydroxypiperidine-3-carboxylic acid

C17H26N4O3 — CID 137343737

IUPAC(3S,4S)-3-(cyclopropylmethyl)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-hydroxypiperidine-3-carboxylic acid
SMILESCc1cnc(N2CC[C@H](O)[C@@](CC3CC3)(C(=O)O)C2)nc1N(C)C
InChIInChI=1S/C17H26N4O3/c1-11-9-18-16(19-14(11)20(2)3)21-7-6-13(22)17(10-21,15(23)24)8-12-4-5-12/h9,12-13,22H,4-8,10H2,1-3H3,(H,23,24)/t13-,17-/m0/s1
InChIKeySRVRHVBZSAACJZ-GUYCJALGSA-N
MW334.42 g/mol
LogP1.29
Rot. Bonds5

About (3S,4S)-3-(cyclopropylmethyl)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-hydroxypiperidine-3-carboxylic acid

(3S,4S)-3-(cyclopropylmethyl)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 137343737) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is (3S,4S)-3-(cyclopropylmethyl)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-(cyclopropylmethyl)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-hydroxypiperidine-3-carboxylic acid
PubChem CID137343737
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name(3S,4S)-3-(cyclopropylmethyl)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-hydroxypiperidine-3-carboxylic acid
SMILESCc1cnc(N2CC[C@H](O)[C@@](CC3CC3)(C(=O)O)C2)nc1N(C)C
InChIInChI=1S/C17H26N4O3/c1-11-9-18-16(19-14(11)20(2)3)21-7-6-13(22)17(10-21,15(23)24)8-12-4-5-12/h9,12-13,22H,4-8,10H2,1-3H3,(H,23,24)/t13-,17-/m0/s1
InChIKeySRVRHVBZSAACJZ-GUYCJALGSA-N
XLogP1.29
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(cyclopropylmethyl)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-3-(cyclopropylmethyl)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-hydroxypiperidine-3-carboxylic acid (CID 137343737) is (3S,4S)-3-(cyclopropylmethyl)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-(cyclopropylmethyl)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-3-(cyclopropylmethyl)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-hydroxypiperidine-3-carboxylic acid is Cc1cnc(N2CC[C@H](O)[C@@](CC3CC3)(C(=O)O)C2)nc1N(C)C.
What is the InChIKey of (3S,4S)-3-(cyclopropylmethyl)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is SRVRHVBZSAACJZ-GUYCJALGSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-11-9-18-16(19-14(11)20(2)3)21-7-6-13(22)17(10-21,15(23)24)8-12-4-5-12/h9,12-13,22H,4-8,10H2,1-3H3,(H,23,24)/t13-,17-/m0/s1.
What are the key properties of (3S,4S)-3-(cyclopropylmethyl)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-hydroxypiperidine-3-carboxylic acid?
(3S,4S)-3-(cyclopropylmethyl)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 334.42 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(cyclopropylmethyl)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 137343737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).