2-[(1S)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]propan-2-ylcarbamic acid

C18H21N5O4 — CID 91472260

IUPAC2-[(1S)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]propan-2-ylcarbamic acid
SMILESCC(C)(NC(=O)O)C1c2[nH]ncc2[C@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C18H21N5O4/c1-18(2,20-16(24)25)15-14-12(8-19-21-14)13-9-22(15)17(26)23(13)27-10-11-6-4-3-5-7-11/h3-8,13,15,20H,9-10H2,1-2H3,(H,19,21)(H,24,25)/t13-,15?/m1/s1
InChIKeyBGDKHWKUIRUJBR-AFYYWNPRSA-N
MW371.40 g/mol
LogP2.42
Rot. Bonds5

About 2-[(1S)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]propan-2-ylcarbamic acid

2-[(1S)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]propan-2-ylcarbamic acid (PubChem CID 91472260) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 2-[(1S)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]propan-2-ylcarbamic acid.

Molecular Properties

Compound Name2-[(1S)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]propan-2-ylcarbamic acid
PubChem CID91472260
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name2-[(1S)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]propan-2-ylcarbamic acid
SMILESCC(C)(NC(=O)O)C1c2[nH]ncc2[C@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C18H21N5O4/c1-18(2,20-16(24)25)15-14-12(8-19-21-14)13-9-22(15)17(26)23(13)27-10-11-6-4-3-5-7-11/h3-8,13,15,20H,9-10H2,1-2H3,(H,19,21)(H,24,25)/t13-,15?/m1/s1
InChIKeyBGDKHWKUIRUJBR-AFYYWNPRSA-N
XLogP2.42
TPSA110.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]propan-2-ylcarbamic acid?
The IUPAC name of 2-[(1S)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]propan-2-ylcarbamic acid (CID 91472260) is 2-[(1S)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]propan-2-ylcarbamic acid.
What is the SMILES notation for 2-[(1S)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]propan-2-ylcarbamic acid?
The canonical SMILES for 2-[(1S)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]propan-2-ylcarbamic acid is CC(C)(NC(=O)O)C1c2[nH]ncc2[C@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of 2-[(1S)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]propan-2-ylcarbamic acid?
The InChIKey is BGDKHWKUIRUJBR-AFYYWNPRSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-18(2,20-16(24)25)15-14-12(8-19-21-14)13-9-22(15)17(26)23(13)27-10-11-6-4-3-5-7-11/h3-8,13,15,20H,9-10H2,1-2H3,(H,19,21)(H,24,25)/t13-,15?/m1/s1.
What are the key properties of 2-[(1S)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]propan-2-ylcarbamic acid?
2-[(1S)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]propan-2-ylcarbamic acid has a molecular weight of 371.40 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]propan-2-ylcarbamic acid is sourced from PubChem (CID 91472260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).