[(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]methyl-tert-butylcarbamic acid

C14H22ClN5O2 — CID 87662951

IUPAC[(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(C[C@@H]1CCN(c2cc(Cl)nc(N)n2)C1)C(=O)O
InChIInChI=1S/C14H22ClN5O2/c1-14(2,3)20(13(21)22)8-9-4-5-19(7-9)11-6-10(15)17-12(16)18-11/h6,9H,4-5,7-8H2,1-3H3,(H,21,22)(H2,16,17,18)/t9-/m1/s1
InChIKeyMAWXYEHVNMZNMD-SECBINFHSA-N
MW327.82 g/mol
LogP2.32
Rot. Bonds3

About [(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]methyl-tert-butylcarbamic acid

[(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]methyl-tert-butylcarbamic acid (PubChem CID 87662951) has the molecular formula C14H22ClN5O2 and a molecular weight of 327.82 g/mol. Its IUPAC name is [(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]methyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]methyl-tert-butylcarbamic acid
PubChem CID87662951
Molecular FormulaC14H22ClN5O2
Molecular Weight327.82 g/mol
Exact Mass327.15
IUPAC Name[(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(C[C@@H]1CCN(c2cc(Cl)nc(N)n2)C1)C(=O)O
InChIInChI=1S/C14H22ClN5O2/c1-14(2,3)20(13(21)22)8-9-4-5-19(7-9)11-6-10(15)17-12(16)18-11/h6,9H,4-5,7-8H2,1-3H3,(H,21,22)(H2,16,17,18)/t9-/m1/s1
InChIKeyMAWXYEHVNMZNMD-SECBINFHSA-N
XLogP2.32
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]methyl-tert-butylcarbamic acid?
The IUPAC name of [(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]methyl-tert-butylcarbamic acid (CID 87662951) is [(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]methyl-tert-butylcarbamic acid.
What is the SMILES notation for [(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]methyl-tert-butylcarbamic acid?
The canonical SMILES for [(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]methyl-tert-butylcarbamic acid is CC(C)(C)N(C[C@@H]1CCN(c2cc(Cl)nc(N)n2)C1)C(=O)O.
What is the InChIKey of [(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]methyl-tert-butylcarbamic acid?
The InChIKey is MAWXYEHVNMZNMD-SECBINFHSA-N. The full InChI is InChI=1S/C14H22ClN5O2/c1-14(2,3)20(13(21)22)8-9-4-5-19(7-9)11-6-10(15)17-12(16)18-11/h6,9H,4-5,7-8H2,1-3H3,(H,21,22)(H2,16,17,18)/t9-/m1/s1.
What are the key properties of [(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]methyl-tert-butylcarbamic acid?
[(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]methyl-tert-butylcarbamic acid has a molecular weight of 327.82 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]methyl-tert-butylcarbamic acid is sourced from PubChem (CID 87662951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).