(1R,2S,3R,4S)-3-[(2-cyclopropylpyrimidine-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid

C16H19N3O3 — CID 154865601

IUPAC(1R,2S,3R,4S)-3-[(2-cyclopropylpyrimidine-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O)c1ccnc(C2CC2)n1
InChIInChI=1S/C16H19N3O3/c20-15(11-5-6-17-14(18-11)8-1-2-8)19-13-10-4-3-9(7-10)12(13)16(21)22/h5-6,8-10,12-13H,1-4,7H2,(H,19,20)(H,21,22)/t9-,10+,12+,13-/m1/s1
InChIKeyLDLVOBOYJFEPLR-RSLMWUCJSA-N
MW301.35 g/mol
LogP1.58
Rot. Bonds4

About (1R,2S,3R,4S)-3-[(2-cyclopropylpyrimidine-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2S,3R,4S)-3-[(2-cyclopropylpyrimidine-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 154865601) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[(2-cyclopropylpyrimidine-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[(2-cyclopropylpyrimidine-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID154865601
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name(1R,2S,3R,4S)-3-[(2-cyclopropylpyrimidine-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O)c1ccnc(C2CC2)n1
InChIInChI=1S/C16H19N3O3/c20-15(11-5-6-17-14(18-11)8-1-2-8)19-13-10-4-3-9(7-10)12(13)16(21)22/h5-6,8-10,12-13H,1-4,7H2,(H,19,20)(H,21,22)/t9-,10+,12+,13-/m1/s1
InChIKeyLDLVOBOYJFEPLR-RSLMWUCJSA-N
XLogP1.58
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[(2-cyclopropylpyrimidine-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-[(2-cyclopropylpyrimidine-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 154865601) is (1R,2S,3R,4S)-3-[(2-cyclopropylpyrimidine-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-[(2-cyclopropylpyrimidine-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-[(2-cyclopropylpyrimidine-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O)c1ccnc(C2CC2)n1.
What is the InChIKey of (1R,2S,3R,4S)-3-[(2-cyclopropylpyrimidine-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is LDLVOBOYJFEPLR-RSLMWUCJSA-N. The full InChI is InChI=1S/C16H19N3O3/c20-15(11-5-6-17-14(18-11)8-1-2-8)19-13-10-4-3-9(7-10)12(13)16(21)22/h5-6,8-10,12-13H,1-4,7H2,(H,19,20)(H,21,22)/t9-,10+,12+,13-/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[(2-cyclopropylpyrimidine-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2S,3R,4S)-3-[(2-cyclopropylpyrimidine-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[(2-cyclopropylpyrimidine-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 154865601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).