1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea

C15H29N3O3 — CID 75367101

IUPAC1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1OC[C@@H](NC2CCCCC2)[C@@H]1O
InChIInChI=1S/C15H29N3O3/c1-10(2)17-15(20)16-8-13-14(19)12(9-21-13)18-11-6-4-3-5-7-11/h10-14,18-19H,3-9H2,1-2H3,(H2,16,17,20)/t12-,13-,14+/m1/s1
InChIKeyQBBAQLBGJFELKC-MCIONIFRSA-N
MW299.41 g/mol
LogP0.74
Rot. Bonds5

About 1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea

1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 75367101) has the molecular formula C15H29N3O3 and a molecular weight of 299.41 g/mol. Its IUPAC name is 1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID75367101
Molecular FormulaC15H29N3O3
Molecular Weight299.41 g/mol
Exact Mass299.22
IUPAC Name1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1OC[C@@H](NC2CCCCC2)[C@@H]1O
InChIInChI=1S/C15H29N3O3/c1-10(2)17-15(20)16-8-13-14(19)12(9-21-13)18-11-6-4-3-5-7-11/h10-14,18-19H,3-9H2,1-2H3,(H2,16,17,20)/t12-,13-,14+/m1/s1
InChIKeyQBBAQLBGJFELKC-MCIONIFRSA-N
XLogP0.74
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea with MolForge

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Related Compounds

1-[[(2R,3S,4R)-3-hydroxy-4-(piperidin-4-ylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 75536725
1-[[4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea
CID 162971475
1-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea
CID 75536720
1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-propan-2-ylurea
CID 176953237
N-[[3-hydroxy-4-(propan-2-ylamino)oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 162789996
N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3,3-dimethylbutanamide
CID 75536517
1-(cyclopentylmethyl)-3-propan-2-ylurea
CID 84521639
N-cycloheptyl-2-(propan-2-ylcarbamoylamino)acetamide
CID 112994995
N-[[4-[(1-acetylpiperidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methyl]benzamide
CID 162789752
(2R,3S,4R,5S)-2-[(propan-2-ylamino)methyl]oxane-3,4,5-triol
CID 170289565
1-propan-2-yl-3-[[(2R,3R)-2-propan-2-yloxolan-3-yl]methyl]urea
CID 128997473
N-[[3-hydroxy-4-(oxetan-3-ylamino)oxolan-2-yl]methyl]benzamide
CID 162944114

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea (CID 75367101) is 1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NC[C@H]1OC[C@@H](NC2CCCCC2)[C@@H]1O.
What is the InChIKey of 1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is QBBAQLBGJFELKC-MCIONIFRSA-N. The full InChI is InChI=1S/C15H29N3O3/c1-10(2)17-15(20)16-8-13-14(19)12(9-21-13)18-11-6-4-3-5-7-11/h10-14,18-19H,3-9H2,1-2H3,(H2,16,17,20)/t12-,13-,14+/m1/s1.
What are the key properties of 1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea?
1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 299.41 g/mol, XLogP of 0.74, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 75367101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).