1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea

C18H24N2O2 — CID 129435365

IUPAC1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea
SMILESO=C(NC1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C18H24N2O2/c21-10-14(8-11-4-2-1-3-5-11)19-18(22)20-17-15-12-6-7-13(9-12)16(15)17/h1-5,12-17,21H,6-10H2,(H2,19,20,22)/t12-,13-,14-,15-,16-/m0/s1
InChIKeyDVLKNKQJLGHMHK-QXKUPLGCSA-N
MW300.40 g/mol
LogP1.93
Rot. Bonds5

About 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea

1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea (PubChem CID 129435365) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea
PubChem CID129435365
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea
SMILESO=C(NC1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C18H24N2O2/c21-10-14(8-11-4-2-1-3-5-11)19-18(22)20-17-15-12-6-7-13(9-12)16(15)17/h1-5,12-17,21H,6-10H2,(H2,19,20,22)/t12-,13-,14-,15-,16-/m0/s1
InChIKeyDVLKNKQJLGHMHK-QXKUPLGCSA-N
XLogP1.93
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 22088923
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1-(1-tert-butylpiperidin-4-yl)-3-(1-hydroxy-3-phenylpropan-2-yl)urea
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CID 99698318
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2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
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CID 96566707
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CID 96566708
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CID 99698082
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea?
The IUPAC name of 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea (CID 129435365) is 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea.
What is the SMILES notation for 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea?
The canonical SMILES for 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea is O=C(NC1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12)N[C@H](CO)Cc1ccccc1.
What is the InChIKey of 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea?
The InChIKey is DVLKNKQJLGHMHK-QXKUPLGCSA-N. The full InChI is InChI=1S/C18H24N2O2/c21-10-14(8-11-4-2-1-3-5-11)19-18(22)20-17-15-12-6-7-13(9-12)16(15)17/h1-5,12-17,21H,6-10H2,(H2,19,20,22)/t12-,13-,14-,15-,16-/m0/s1.
What are the key properties of 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea?
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea has a molecular weight of 300.40 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea is sourced from PubChem (CID 129435365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).