1-[(2-amino-2-adamantyl)methyl]-3-[(3S,4S)-4-methoxyoxolan-3-yl]urea

C17H29N3O3 — CID 128818539

IUPAC1-[(2-amino-2-adamantyl)methyl]-3-[(3S,4S)-4-methoxyoxolan-3-yl]urea
SMILESCO[C@@H]1COC[C@@H]1NC(=O)NCC1(N)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H29N3O3/c1-22-15-8-23-7-14(15)20-16(21)19-9-17(18)12-3-10-2-11(5-12)6-13(17)4-10/h10-15H,2-9,18H2,1H3,(H2,19,20,21)/t10?,11?,12?,13?,14-,15+,17?/m0/s1
InChIKeyNVRMBWOLGGSVDS-SBXCRMFRSA-N
MW323.44 g/mol
LogP0.85
Rot. Bonds4

About 1-[(2-amino-2-adamantyl)methyl]-3-[(3S,4S)-4-methoxyoxolan-3-yl]urea

1-[(2-amino-2-adamantyl)methyl]-3-[(3S,4S)-4-methoxyoxolan-3-yl]urea (PubChem CID 128818539) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[(2-amino-2-adamantyl)methyl]-3-[(3S,4S)-4-methoxyoxolan-3-yl]urea.

Molecular Properties

Compound Name1-[(2-amino-2-adamantyl)methyl]-3-[(3S,4S)-4-methoxyoxolan-3-yl]urea
PubChem CID128818539
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name1-[(2-amino-2-adamantyl)methyl]-3-[(3S,4S)-4-methoxyoxolan-3-yl]urea
SMILESCO[C@@H]1COC[C@@H]1NC(=O)NCC1(N)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H29N3O3/c1-22-15-8-23-7-14(15)20-16(21)19-9-17(18)12-3-10-2-11(5-12)6-13(17)4-10/h10-15H,2-9,18H2,1H3,(H2,19,20,21)/t10?,11?,12?,13?,14-,15+,17?/m0/s1
InChIKeyNVRMBWOLGGSVDS-SBXCRMFRSA-N
XLogP0.85
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-2-adamantyl)methyl]-3-[(3S,4S)-4-methoxyoxolan-3-yl]urea?
The IUPAC name of 1-[(2-amino-2-adamantyl)methyl]-3-[(3S,4S)-4-methoxyoxolan-3-yl]urea (CID 128818539) is 1-[(2-amino-2-adamantyl)methyl]-3-[(3S,4S)-4-methoxyoxolan-3-yl]urea.
What is the SMILES notation for 1-[(2-amino-2-adamantyl)methyl]-3-[(3S,4S)-4-methoxyoxolan-3-yl]urea?
The canonical SMILES for 1-[(2-amino-2-adamantyl)methyl]-3-[(3S,4S)-4-methoxyoxolan-3-yl]urea is CO[C@@H]1COC[C@@H]1NC(=O)NCC1(N)C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-[(2-amino-2-adamantyl)methyl]-3-[(3S,4S)-4-methoxyoxolan-3-yl]urea?
The InChIKey is NVRMBWOLGGSVDS-SBXCRMFRSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-22-15-8-23-7-14(15)20-16(21)19-9-17(18)12-3-10-2-11(5-12)6-13(17)4-10/h10-15H,2-9,18H2,1H3,(H2,19,20,21)/t10?,11?,12?,13?,14-,15+,17?/m0/s1.
What are the key properties of 1-[(2-amino-2-adamantyl)methyl]-3-[(3S,4S)-4-methoxyoxolan-3-yl]urea?
1-[(2-amino-2-adamantyl)methyl]-3-[(3S,4S)-4-methoxyoxolan-3-yl]urea has a molecular weight of 323.44 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-2-adamantyl)methyl]-3-[(3S,4S)-4-methoxyoxolan-3-yl]urea is sourced from PubChem (CID 128818539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).