1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea

C18H25N3O4 — CID 162797093

IUPAC1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@@H]1[C@H](O)[C@@H](N2CCCCC2)[C@@H]2OC[C@@H]1O2
InChIInChI=1S/C18H25N3O4/c22-16-14(20-18(23)19-12-7-3-1-4-8-12)13-11-24-17(25-13)15(16)21-9-5-2-6-10-21/h1,3-4,7-8,13-17,22H,2,5-6,9-11H2,(H2,19,20,23)/t13-,14-,15+,16-,17+/m0/s1
InChIKeyFLHFCMDMRMNUGT-ZOFXXKQRSA-N
MW347.42 g/mol
LogP1.15
Rot. Bonds3

About 1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea

1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea (PubChem CID 162797093) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
PubChem CID162797093
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@@H]1[C@H](O)[C@@H](N2CCCCC2)[C@@H]2OC[C@@H]1O2
InChIInChI=1S/C18H25N3O4/c22-16-14(20-18(23)19-12-7-3-1-4-8-12)13-11-24-17(25-13)15(16)21-9-5-2-6-10-21/h1,3-4,7-8,13-17,22H,2,5-6,9-11H2,(H2,19,20,23)/t13-,14-,15+,16-,17+/m0/s1
InChIKeyFLHFCMDMRMNUGT-ZOFXXKQRSA-N
XLogP1.15
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
CID 28960538
methyl 1-[3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxylate
CID 74577127
methyl 1-[(1R,2S,3S,4S,5R)-3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxylate
CID 162796696
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25338206
1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
CID 74419460
1-(3-cyanophenyl)-3-(3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea
CID 74442655
1-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
CID 74419542
1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
CID 163148720
1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
CID 162796480
(1S,2S,3S,4R,5R)-2-(benzylamino)-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25338162
1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25314824
1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 74419404

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea?
The IUPAC name of 1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea (CID 162797093) is 1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea?
The canonical SMILES for 1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea is O=C(Nc1ccccc1)N[C@@H]1[C@H](O)[C@@H](N2CCCCC2)[C@@H]2OC[C@@H]1O2.
What is the InChIKey of 1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea?
The InChIKey is FLHFCMDMRMNUGT-ZOFXXKQRSA-N. The full InChI is InChI=1S/C18H25N3O4/c22-16-14(20-18(23)19-12-7-3-1-4-8-12)13-11-24-17(25-13)15(16)21-9-5-2-6-10-21/h1,3-4,7-8,13-17,22H,2,5-6,9-11H2,(H2,19,20,23)/t13-,14-,15+,16-,17+/m0/s1.
What are the key properties of 1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea?
1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea has a molecular weight of 347.42 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea is sourced from PubChem (CID 162797093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).