tert-butyl 4-[4-[(5S)-5-[(carbamoylamino)-sulfanylmethyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate

C20H28FN5O5S — CID 87333262

IUPACtert-butyl 4-[4-[(5S)-5-[(carbamoylamino)-sulfanylmethyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N3C[C@@H](C(S)NC(N)=O)OC3=O)cc2F)CC1
InChIInChI=1S/C20H28FN5O5S/c1-20(2,3)31-18(28)25-8-6-24(7-9-25)14-5-4-12(10-13(14)21)26-11-15(30-19(26)29)16(32)23-17(22)27/h4-5,10,15-16,32H,6-9,11H2,1-3H3,(H3,22,23,27)/t15-,16?/m0/s1
InChIKeyJMXXPHNKMWHSFN-VYRBHSGPSA-N
MW469.54 g/mol
LogP2.13
Rot. Bonds4

About tert-butyl 4-[4-[(5S)-5-[(carbamoylamino)-sulfanylmethyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(5S)-5-[(carbamoylamino)-sulfanylmethyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate (PubChem CID 87333262) has the molecular formula C20H28FN5O5S and a molecular weight of 469.54 g/mol. Its IUPAC name is tert-butyl 4-[4-[(5S)-5-[(carbamoylamino)-sulfanylmethyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(5S)-5-[(carbamoylamino)-sulfanylmethyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
PubChem CID87333262
Molecular FormulaC20H28FN5O5S
Molecular Weight469.54 g/mol
Exact Mass469.18
IUPAC Nametert-butyl 4-[4-[(5S)-5-[(carbamoylamino)-sulfanylmethyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N3C[C@@H](C(S)NC(N)=O)OC3=O)cc2F)CC1
InChIInChI=1S/C20H28FN5O5S/c1-20(2,3)31-18(28)25-8-6-24(7-9-25)14-5-4-12(10-13(14)21)26-11-15(30-19(26)29)16(32)23-17(22)27/h4-5,10,15-16,32H,6-9,11H2,1-3H3,(H3,22,23,27)/t15-,16?/m0/s1
InChIKeyJMXXPHNKMWHSFN-VYRBHSGPSA-N
XLogP2.13
TPSA117.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(5S)-5-[(carbamoylamino)-sulfanylmethyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(5S)-5-[(carbamoylamino)-sulfanylmethyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate (CID 87333262) is tert-butyl 4-[4-[(5S)-5-[(carbamoylamino)-sulfanylmethyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(5S)-5-[(carbamoylamino)-sulfanylmethyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(5S)-5-[(carbamoylamino)-sulfanylmethyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(N3C[C@@H](C(S)NC(N)=O)OC3=O)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[4-[(5S)-5-[(carbamoylamino)-sulfanylmethyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate?
The InChIKey is JMXXPHNKMWHSFN-VYRBHSGPSA-N. The full InChI is InChI=1S/C20H28FN5O5S/c1-20(2,3)31-18(28)25-8-6-24(7-9-25)14-5-4-12(10-13(14)21)26-11-15(30-19(26)29)16(32)23-17(22)27/h4-5,10,15-16,32H,6-9,11H2,1-3H3,(H3,22,23,27)/t15-,16?/m0/s1.
What are the key properties of tert-butyl 4-[4-[(5S)-5-[(carbamoylamino)-sulfanylmethyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(5S)-5-[(carbamoylamino)-sulfanylmethyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(5S)-5-[(carbamoylamino)-sulfanylmethyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 87333262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).