1-(2-adamantylmethyl)-3-[(3R,4S)-4-hydroxyoxolan-3-yl]urea

C16H26N2O3 — CID 128677874

IUPAC1-(2-adamantylmethyl)-3-[(3R,4S)-4-hydroxyoxolan-3-yl]urea
SMILESO=C(NCC1C2CC3CC(C2)CC1C3)N[C@@H]1COC[C@H]1O
InChIInChI=1S/C16H26N2O3/c19-15-8-21-7-14(15)18-16(20)17-6-13-11-2-9-1-10(4-11)5-12(13)3-9/h9-15,19H,1-8H2,(H2,17,18,20)/t9?,10?,11?,12?,13?,14-,15-/m1/s1
InChIKeyROTWDZGSRVJKPS-SUSUMJROSA-N
MW294.39 g/mol
LogP1.12
Rot. Bonds3

About 1-(2-adamantylmethyl)-3-[(3R,4S)-4-hydroxyoxolan-3-yl]urea

1-(2-adamantylmethyl)-3-[(3R,4S)-4-hydroxyoxolan-3-yl]urea (PubChem CID 128677874) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-(2-adamantylmethyl)-3-[(3R,4S)-4-hydroxyoxolan-3-yl]urea.

Molecular Properties

Compound Name1-(2-adamantylmethyl)-3-[(3R,4S)-4-hydroxyoxolan-3-yl]urea
PubChem CID128677874
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name1-(2-adamantylmethyl)-3-[(3R,4S)-4-hydroxyoxolan-3-yl]urea
SMILESO=C(NCC1C2CC3CC(C2)CC1C3)N[C@@H]1COC[C@H]1O
InChIInChI=1S/C16H26N2O3/c19-15-8-21-7-14(15)18-16(20)17-6-13-11-2-9-1-10(4-11)5-12(13)3-9/h9-15,19H,1-8H2,(H2,17,18,20)/t9?,10?,11?,12?,13?,14-,15-/m1/s1
InChIKeyROTWDZGSRVJKPS-SUSUMJROSA-N
XLogP1.12
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cycloheptylmethyl)-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
CID 164636917
2-hydroxy-N-(4-hydroxyoxolan-3-yl)acetamide
CID 130676245
N-[(3S,4R)-4-hydroxyoxolan-3-yl]acetamide
CID 55300518
N-[(3R,4R)-4-hydroxyoxolan-3-yl]acetamide
CID 124600665
N-(4-hydroxyoxolan-3-yl)propanamide
CID 130659329
N-(2-adamantylmethyl)-2-(methylamino)acetamide
CID 120705568
1-[(3R,4S)-4-hydroxyoxolan-3-yl]-3-[(4-methylthiophen-2-yl)methyl]urea
CID 128687498
ethyl N-[(3R,4S)-4-hydroxyoxolan-3-yl]carbamate
CID 130751480
1-[(2-amino-2-adamantyl)methyl]-3-[(3S,4S)-4-methoxyoxolan-3-yl]urea
CID 128818539
N-(oxetan-3-yl)adamantane-2-carboxamide
CID 81096479
2-chloro-2,2-difluoro-N-(4-hydroxyoxolan-3-yl)acetamide
CID 130674365
4-[(2-methoxy-2-oxoethyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66238536

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantylmethyl)-3-[(3R,4S)-4-hydroxyoxolan-3-yl]urea?
The IUPAC name of 1-(2-adamantylmethyl)-3-[(3R,4S)-4-hydroxyoxolan-3-yl]urea (CID 128677874) is 1-(2-adamantylmethyl)-3-[(3R,4S)-4-hydroxyoxolan-3-yl]urea.
What is the SMILES notation for 1-(2-adamantylmethyl)-3-[(3R,4S)-4-hydroxyoxolan-3-yl]urea?
The canonical SMILES for 1-(2-adamantylmethyl)-3-[(3R,4S)-4-hydroxyoxolan-3-yl]urea is O=C(NCC1C2CC3CC(C2)CC1C3)N[C@@H]1COC[C@H]1O.
What is the InChIKey of 1-(2-adamantylmethyl)-3-[(3R,4S)-4-hydroxyoxolan-3-yl]urea?
The InChIKey is ROTWDZGSRVJKPS-SUSUMJROSA-N. The full InChI is InChI=1S/C16H26N2O3/c19-15-8-21-7-14(15)18-16(20)17-6-13-11-2-9-1-10(4-11)5-12(13)3-9/h9-15,19H,1-8H2,(H2,17,18,20)/t9?,10?,11?,12?,13?,14-,15-/m1/s1.
What are the key properties of 1-(2-adamantylmethyl)-3-[(3R,4S)-4-hydroxyoxolan-3-yl]urea?
1-(2-adamantylmethyl)-3-[(3R,4S)-4-hydroxyoxolan-3-yl]urea has a molecular weight of 294.39 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantylmethyl)-3-[(3R,4S)-4-hydroxyoxolan-3-yl]urea is sourced from PubChem (CID 128677874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).