sodium 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-5-carboxylate

C15H21N4NaO4 — CID 172624053

IUPACsodium 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-5-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2ncc(C(=O)[O-])cn2)C1.[Na+]
InChIInChI=1S/C15H22N4O4.Na/c1-15(2,3)23-14(22)18-11-5-4-6-19(9-11)13-16-7-10(8-17-13)12(20)21;/h7-8,11H,4-6,9H2,1-3H3,(H,18,22)(H,20,21);/q;+1/p-1/t11-;/m1./s1
InChIKeyPAPUWVYWIDXLIA-RFVHGSKJSA-M
MW344.35 g/mol
LogP-2.66
Rot. Bonds3

About sodium 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-5-carboxylate

sodium 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-5-carboxylate (PubChem CID 172624053) has the molecular formula C15H21N4NaO4 and a molecular weight of 344.35 g/mol. Its IUPAC name is sodium 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namesodium 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-5-carboxylate
PubChem CID172624053
Molecular FormulaC15H21N4NaO4
Molecular Weight344.35 g/mol
Exact Mass344.15
IUPAC Namesodium 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-5-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2ncc(C(=O)[O-])cn2)C1.[Na+]
InChIInChI=1S/C15H22N4O4.Na/c1-15(2,3)23-14(22)18-11-5-4-6-19(9-11)13-16-7-10(8-17-13)12(20)21;/h7-8,11H,4-6,9H2,1-3H3,(H,18,22)(H,20,21);/q;+1/p-1/t11-;/m1./s1
InChIKeyPAPUWVYWIDXLIA-RFVHGSKJSA-M
XLogP-2.66
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 5-2.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-(5-hydroxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 165437493
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478
tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate
CID 171390444
tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 165437491
tert-butyl N-[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 164950783
tert-butyl N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079
tert-butyl N-[(2R)-1-oxo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]propan-2-yl]carbamate
CID 94518257
tert-butyl N-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 97007663
tert-butyl N-[1-(6-tert-butylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 126849999
2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 95735597
tert-butyl N-[(3R)-1-(4-methyl-3-oxopyrazin-2-yl)piperidin-3-yl]carbamate
CID 99817733
methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
CID 90090878

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of sodium 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-5-carboxylate (CID 172624053) is sodium 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for sodium 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for sodium 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-5-carboxylate is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2ncc(C(=O)[O-])cn2)C1.[Na+].
What is the InChIKey of sodium 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is PAPUWVYWIDXLIA-RFVHGSKJSA-M. The full InChI is InChI=1S/C15H22N4O4.Na/c1-15(2,3)23-14(22)18-11-5-4-6-19(9-11)13-16-7-10(8-17-13)12(20)21;/h7-8,11H,4-6,9H2,1-3H3,(H,18,22)(H,20,21);/q;+1/p-1/t11-;/m1./s1.
What are the key properties of sodium 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-5-carboxylate?
sodium 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 344.35 g/mol, XLogP of -2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 172624053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).