cis-(1R,3S)-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid

C11H15N3O4 — CID 136876807

IUPACcis-(1R,3S)-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid
SMILESCOc1c(N[C@H]2CC[C@@H](C(=O)O)C2)nc[nH]c1=O
InChIInChI=1S/C11H15N3O4/c1-18-8-9(12-5-13-10(8)15)14-7-3-2-6(4-7)11(16)17/h5-7H,2-4H2,1H3,(H,16,17)(H2,12,13,14,15)/t6-,7+/m1/s1
InChIKeyCUJRCQQHSDKFGU-RQJHMYQMSA-N
MW253.26 g/mol
LogP0.44
Rot. Bonds4

About cis-(1R,3S)-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid (PubChem CID 136876807) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid
PubChem CID136876807
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Namecis-(1R,3S)-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid
SMILESCOc1c(N[C@H]2CC[C@@H](C(=O)O)C2)nc[nH]c1=O
InChIInChI=1S/C11H15N3O4/c1-18-8-9(12-5-13-10(8)15)14-7-3-2-6(4-7)11(16)17/h5-7H,2-4H2,1H3,(H,16,17)(H2,12,13,14,15)/t6-,7+/m1/s1
InChIKeyCUJRCQQHSDKFGU-RQJHMYQMSA-N
XLogP0.44
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid (CID 136876807) is cis-(1R,3S)-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid is COc1c(N[C@H]2CC[C@@H](C(=O)O)C2)nc[nH]c1=O.
What is the InChIKey of cis-(1R,3S)-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is CUJRCQQHSDKFGU-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-18-8-9(12-5-13-10(8)15)14-7-3-2-6(4-7)11(16)17/h5-7H,2-4H2,1H3,(H,16,17)(H2,12,13,14,15)/t6-,7+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 253.26 g/mol, XLogP of 0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 136876807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).