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

C19H26N4O5 — CID 28960538

IUPAC1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NC(=O)Nc3ccccc3)[C@@H]2O)CC1
InChIInChI=1S/C19H26N4O5/c20-17(25)11-6-8-23(9-7-11)15-16(24)14(13-10-27-18(15)28-13)22-19(26)21-12-4-2-1-3-5-12/h1-5,11,13-16,18,24H,6-10H2,(H2,20,25)(H2,21,22,26)/t13-,14-,15-,16+,18-/m1/s1
InChIKeyIUSBOIQXWGBDOJ-MAPUTHEBSA-N
MW390.44 g/mol
LogP-0.14
Rot. Bonds4

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

1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide (PubChem CID 28960538) has the molecular formula C19H26N4O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
PubChem CID28960538
Molecular FormulaC19H26N4O5
Molecular Weight390.44 g/mol
Exact Mass390.19
IUPAC Name1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NC(=O)Nc3ccccc3)[C@@H]2O)CC1
InChIInChI=1S/C19H26N4O5/c20-17(25)11-6-8-23(9-7-11)15-16(24)14(13-10-27-18(15)28-13)22-19(26)21-12-4-2-1-3-5-12/h1-5,11,13-16,18,24H,6-10H2,(H2,20,25)(H2,21,22,26)/t13-,14-,15-,16+,18-/m1/s1
InChIKeyIUSBOIQXWGBDOJ-MAPUTHEBSA-N
XLogP-0.14
TPSA126.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
CID 74419460
1-[3-hydroxy-2-[(2-hydroxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
CID 74442661
1-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
CID 74419542
1-(3-cyanophenyl)-3-(3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea
CID 74442655
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-ethylurea
CID 74419458
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide (CID 28960538) is 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide is NC(=O)C1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NC(=O)Nc3ccccc3)[C@@H]2O)CC1.
What is the InChIKey of 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide?
The InChIKey is IUSBOIQXWGBDOJ-MAPUTHEBSA-N. The full InChI is InChI=1S/C19H26N4O5/c20-17(25)11-6-8-23(9-7-11)15-16(24)14(13-10-27-18(15)28-13)22-19(26)21-12-4-2-1-3-5-12/h1-5,11,13-16,18,24H,6-10H2,(H2,20,25)(H2,21,22,26)/t13-,14-,15-,16+,18-/m1/s1.
What are the key properties of 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide?
1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide has a molecular weight of 390.44 g/mol, XLogP of -0.14, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 28960538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).