2-[1-[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]oxycarbonylpiperidin-4-yl]acetic acid

C24H31ClN2O7S — CID 11670943

IUPAC2-[1-[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]oxycarbonylpiperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)OC2([C@H]3COC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C24H31ClN2O7S/c25-18-3-5-19(6-4-18)35(31,32)27-20(17-1-2-17)14-33-15-21(27)24(9-10-24)34-23(30)26-11-7-16(8-12-26)13-22(28)29/h3-6,16-17,20-21H,1-2,7-15H2,(H,28,29)/t20-,21+/m0/s1
InChIKeyJVHXATHOUXUFRN-LEWJYISDSA-N
MW527.04 g/mol
LogP3.36
Rot. Bonds7

About 2-[1-[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]oxycarbonylpiperidin-4-yl]acetic acid

2-[1-[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]oxycarbonylpiperidin-4-yl]acetic acid (PubChem CID 11670943) has the molecular formula C24H31ClN2O7S and a molecular weight of 527.04 g/mol. Its IUPAC name is 2-[1-[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]oxycarbonylpiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]oxycarbonylpiperidin-4-yl]acetic acid
PubChem CID11670943
Molecular FormulaC24H31ClN2O7S
Molecular Weight527.04 g/mol
Exact Mass526.15
IUPAC Name2-[1-[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]oxycarbonylpiperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)OC2([C@H]3COC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C24H31ClN2O7S/c25-18-3-5-19(6-4-18)35(31,32)27-20(17-1-2-17)14-33-15-21(27)24(9-10-24)34-23(30)26-11-7-16(8-12-26)13-22(28)29/h3-6,16-17,20-21H,1-2,7-15H2,(H,28,29)/t20-,21+/m0/s1
InChIKeyJVHXATHOUXUFRN-LEWJYISDSA-N
XLogP3.36
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.04
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]oxycarbonylpiperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]oxycarbonylpiperidin-4-yl]acetic acid (CID 11670943) is 2-[1-[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]oxycarbonylpiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]oxycarbonylpiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]oxycarbonylpiperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)OC2([C@H]3COC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of 2-[1-[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]oxycarbonylpiperidin-4-yl]acetic acid?
The InChIKey is JVHXATHOUXUFRN-LEWJYISDSA-N. The full InChI is InChI=1S/C24H31ClN2O7S/c25-18-3-5-19(6-4-18)35(31,32)27-20(17-1-2-17)14-33-15-21(27)24(9-10-24)34-23(30)26-11-7-16(8-12-26)13-22(28)29/h3-6,16-17,20-21H,1-2,7-15H2,(H,28,29)/t20-,21+/m0/s1.
What are the key properties of 2-[1-[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]oxycarbonylpiperidin-4-yl]acetic acid?
2-[1-[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]oxycarbonylpiperidin-4-yl]acetic acid has a molecular weight of 527.04 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]oxycarbonylpiperidin-4-yl]acetic acid is sourced from PubChem (CID 11670943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).