tert-butyl N-[2-[(1S,7S)-7-(hydroxymethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]ethyl]carbamate

C22H29N5O5 — CID 140548231

IUPACtert-butyl N-[2-[(1S,7S)-7-(hydroxymethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1cc2c(n1)[C@@H](CO)N1C[C@H]2N(OCc2ccccc2)C1=O
InChIInChI=1S/C22H29N5O5/c1-22(2,3)32-20(29)23-9-10-25-11-16-17-12-26(18(13-28)19(16)24-25)21(30)27(17)31-14-15-7-5-4-6-8-15/h4-8,11,17-18,28H,9-10,12-14H2,1-3H3,(H,23,29)/t17-,18-/m1/s1
InChIKeyBSBQLMUCJMYCJW-QZTJIDSGSA-N
MW443.50 g/mol
LogP2.37
Rot. Bonds7

About tert-butyl N-[2-[(1S,7S)-7-(hydroxymethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]ethyl]carbamate

tert-butyl N-[2-[(1S,7S)-7-(hydroxymethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]ethyl]carbamate (PubChem CID 140548231) has the molecular formula C22H29N5O5 and a molecular weight of 443.50 g/mol. Its IUPAC name is tert-butyl N-[2-[(1S,7S)-7-(hydroxymethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(1S,7S)-7-(hydroxymethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]ethyl]carbamate
PubChem CID140548231
Molecular FormulaC22H29N5O5
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC Nametert-butyl N-[2-[(1S,7S)-7-(hydroxymethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1cc2c(n1)[C@@H](CO)N1C[C@H]2N(OCc2ccccc2)C1=O
InChIInChI=1S/C22H29N5O5/c1-22(2,3)32-20(29)23-9-10-25-11-16-17-12-26(18(13-28)19(16)24-25)21(30)27(17)31-14-15-7-5-4-6-8-15/h4-8,11,17-18,28H,9-10,12-14H2,1-3H3,(H,23,29)/t17-,18-/m1/s1
InChIKeyBSBQLMUCJMYCJW-QZTJIDSGSA-N
XLogP2.37
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[(1S,7S)-7-(hydroxymethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(1S,7S)-7-(hydroxymethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(1S,7S)-7-(hydroxymethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]ethyl]carbamate (CID 140548231) is tert-butyl N-[2-[(1S,7S)-7-(hydroxymethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(1S,7S)-7-(hydroxymethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(1S,7S)-7-(hydroxymethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCn1cc2c(n1)[C@@H](CO)N1C[C@H]2N(OCc2ccccc2)C1=O.
What is the InChIKey of tert-butyl N-[2-[(1S,7S)-7-(hydroxymethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]ethyl]carbamate?
The InChIKey is BSBQLMUCJMYCJW-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H29N5O5/c1-22(2,3)32-20(29)23-9-10-25-11-16-17-12-26(18(13-28)19(16)24-25)21(30)27(17)31-14-15-7-5-4-6-8-15/h4-8,11,17-18,28H,9-10,12-14H2,1-3H3,(H,23,29)/t17-,18-/m1/s1.
What are the key properties of tert-butyl N-[2-[(1S,7S)-7-(hydroxymethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]ethyl]carbamate?
tert-butyl N-[2-[(1S,7S)-7-(hydroxymethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]ethyl]carbamate has a molecular weight of 443.50 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(1S,7S)-7-(hydroxymethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]ethyl]carbamate is sourced from PubChem (CID 140548231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).