tert-butyl-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamic acid

About tert-butyl-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamic acid

tert-butyl-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamic acid (PubChem CID 118073947) has the molecular formula C21H29N5O6 and a molecular weight of 447.49 g/mol. Its IUPAC name is tert-butyl-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamic acid.

Molecular Properties

Compound Name	tert-butyl-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamic acid
PubChem CID	118073947
Molecular Formula	C21H29N5O6
Molecular Weight	447.49 g/mol
Exact Mass	447.21
IUPAC Name	tert-butyl-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamic acid
SMILES	CC(C)(C)N(CC(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1)C(=O)O
InChI	InChI=1S/C21H29N5O6/c1-21(2,3)25(20(30)31)12-17(27)22-23-18(28)16-10-9-15-11-24(16)19(29)26(15)32-13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,22,27)(H,23,28)(H,30,31)/t15-,16+/m1/s1
InChIKey	IBUCGJAIMKXVIV-CVEARBPZSA-N
XLogP	1.31
TPSA	131.52 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamic acid?

The IUPAC name of tert-butyl-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamic acid (CID 118073947) is tert-butyl-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamic acid.

What is the SMILES notation for tert-butyl-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamic acid?

The canonical SMILES for tert-butyl-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamic acid is CC(C)(C)N(CC(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1)C(=O)O.

What is the InChIKey of tert-butyl-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamic acid?

The InChIKey is IBUCGJAIMKXVIV-CVEARBPZSA-N. The full InChI is InChI=1S/C21H29N5O6/c1-21(2,3)25(20(30)31)12-17(27)22-23-18(28)16-10-9-15-11-24(16)19(29)26(15)32-13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,22,27)(H,23,28)(H,30,31)/t15-,16+/m1/s1.

What are the key properties of tert-butyl-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamic acid?

tert-butyl-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamic acid has a molecular weight of 447.49 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamic acid is sourced from PubChem (CID 118073947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).